############################################################################### # Parameter names matched in common.idb: ############################################################################### # vars: pdb.in.file.\d+ info: Input CNS coordinate file. This file contains atomic coordinates in PDB type format. # vars: pdb.atom.select info: Atom selection defining the "backbone" atoms for average structure generation. For protein molecules the selection should be: 
(name n or name ca or name c)
For nucleic acid the selection should be: 
(name O5' or name C5' or name C4' or name C3' or name O3' or name P)
# vars: pdb.end.count info: This specifies the number of structures. This is either the number of input structures if an ensemble of structures are being tested for acceptance or the number of structures to be generated in structure calculation. # vars: flg.print.accept info: Flag specifying whether accepted structures will be written. # vars: flg.calc.ave.struct info: Flag determining whether an average structure is calculated for either the trial or accepted structures. # vars: flg.calc.ave.accpt info: Flag determining whether average information is calculated for only the accepted structures. If this is not selected then averages for all the trial structures will be calculated. # vars: flg.calc.coor.accpt info: Flag determining whether an average structure is calculated for only the accepted structures. If this is not selected then averages for all the accepted structures will be written to a text file. # vars: flg.min.ave.coor info: Flag specifying whether the average coordinates should be minimized. # vars: flg.calc.ave.pair info: Flag specifying whether the pairwise RMSD should be calculated. # vars: flg.plot.rms info: Flag specifying whether the RMS difference per residue should be written to a plot file. # vars: nmr.ener.flag info: Use the total energy of a structure as an acceptance criteria. # vars: nmr.ener.val info: Cutoff for total energy (kcal/mol). Structures with total energy less than this value are accepted. # vars: nmr.bond.flag info: Use the bond length deviations as an acceptance criteria. # vars: nmr.bond.rms info: RMSD cutoff for bond deviations. Structures must have an overall RMS deviation for bond lengths less than this cutoff to be accepted. # vars: nmr.bond.cut info: Cutoff value in Å for identification of bond violations. # vars: nmr.bond.viol info: Maximum number of allowed bond violations for an accepted structure. Structures with more bond violations than this cutoff are not accepted. # vars: nmr.angl.flag info: Use the angle deviations as an acceptance criteria. # vars: nmr.angl.rms info: RMSD cutoff for angle deviations. Structures must have an overall RMS deviation for angles less than this cutoff to be accepted. # vars: nmr.angl.cut info: Cutoff value in degrees for identification of angle violations. # vars: nmr.angl.viol info: Maximum number of allowed angle violations for an accepted structure. Structures with more angle violations than this cutoff are not accepted. # vars: nmr.impr.flag info: Use the improper angle deviations as an acceptance criteria. # vars: nmr.impr.rms info: RMSD cutoff for improper angle deviations. Structures must have an overall RMS deviation for improper angles less than this cutoff to be accepted. # vars: nmr.impr.cut info: Cutoff value in degrees for identification of improper angle violations. # vars: nmr.impr.viol info: Maximum number of allowed improper angle violations for an accepted structure. Structures with more improper angle violations than this cutoff are not accepted. # vars: nmr.dihe.flag info: Use the dihedral angle deviations as an acceptance criteria. # vars: nmr.dihe.rms info: RMSD cutoff for dihedral angle deviations. Structures must have an overall RMS deviation for dihedral angles less than this cutoff to be accepted. # vars: nmr.dihe.cut info: Cutoff value in degrees for identification of dihedral angle violations. # vars: nmr.dihe.viol info: Maximum number of allowed dihedral angle violations for an accepted structure. Structures with more dihedral angle violations than this cutoff are not accepted. # vars: nmr.vdw.flag info: Use the overall Van der Waals packing energy as an acceptance criteria. # vars: nmr.vdw.repel info: Flag specifying whether the packing energy is to be calculate using a purely repulsive potention or the standard Lennard-Jones potential. # vars: nmr.vdw.ener info: Overall packing energy cutoff value in kcal/mol. Structures with a packing energy greater than this cutoff will not be accepted. # vars: nmr.vdw.cut info: # vars: nmr.vdw.viol info: Maximum number of allowed packing violations. Structures with less than this number of violations are accepted. # vars: nmr.noe.flag info: Flag specifying whether the NOE distance restraints are to be used as an acceptance criteria. # vars: nmr.noe.rms info: RMSD cutoff for NOE distance restraint deviations. Structures must have an overall RMS deviation for NOE distance restraints less than this cutoff to be accepted. # vars: nmr.noe.cut info: Cutoff value in Å for identification of NOE distance restraint violations. # vars: nmr.noe.viol info: Maximum number of allowed NOE distance restraint violations. Structures with less than this number of violations are accepted. # vars: nmr.jcoup.flag info: Flag specifying whether the 3-bond homonuclear j-coupling restraints are to be used as an acceptance criteria. # vars: nmr.jcoup.rms info: RMSD cutoff for 3-bond homonuclear j-coupling restraint deviations. Structures must have an overall RMS deviation for 3-bond homonuclear j-coupling restraints less than this cutoff to be accepted. # vars: nmr.jcoup.cut info: Cutoff value for identification of 3-bond homonuclear j-coupling restraint violations. # vars: nmr.jcoup.viol info: Maximum number of allowed 3-bond homonuclear j-coupling restraint violations. Structures with less than this number of violations are accepted. # vars: nmr.oneb.flag info: Flag specifying whether the 1-bond heteronuclear j-coupling restraints are to be used as an acceptance criteria. # vars: nmr.oneb.rms info: RMSD cutoff for 1-bond heteronuclear j-coupling restraint deviations. Structures must have an overall RMS deviation for 1-bond heteronuclear j-coupling restraints less than this cutoff to be accepted. # vars: nmr.oneb.cut info: Cutoff value for identification of 1-bond heteronuclear j-coupling restraint violations. # vars: nmr.oneb.viol info: Maximum number of allowed 1-bond heteronuclear j-coupling restraint violations. Structures with less than this number of violations are accepted. # vars: nmr.carb.flag info: Flag specifying whether the alpha and beta carbon chemical shifts are to be used as an acceptance criteria. # vars: nmr.carb.rms.a nmr.carb.rms.b info: RMSD cutoff for alpha and beta carbon chemical shift restraint deviations. Structures must have an overall RMS deviation for alpha or beta carbon chemical shifts less than this cutoff to be accepted. # vars: nmr.carb.cut info: Cutoff value for identification of alpha carbon chemical shifts restraint violations. # vars: nmr.carb.viol info: Maximum number of allowed alpha and beta carbon chemical shift restraint violations. Structures with less than this number of violations are accepted. # vars: nmr.prot.flag info: Flag specifying whether the proton chemical shifts are to be used as an acceptance criteria. # vars: nmr.prot.rms info: RMSD cutoff for proton chemical shift restraint deviations. Structures must have an overall RMS deviation for proton chemical shifts less than this cutoff to be accepted. # vars: nmr.prot.cut info: Cutoff value for identification of proton chemical shift restraint violations. # vars: nmr.prot.viol info: Maximum number of allowed proton chemical shift restraint violations. Structures with less than this number of violations are accepted. # vars: nmr.dani.flag info: Flag specifying whether the diffusion anisotropy restraints are to be used as an acceptance criteria. # vars: nmr.dani.rms info: RMSD cutoff for diffusion anisotropy restraint deviations. Structures must have an overall RMS deviation for diffusion anisotropy restraints less than this cutoff to be accepted. # vars: nmr.dani.cut info: Cutoff value for identification of diffusion anisotropy restraint violations. # vars: nmr.dani.viol info: Maximum number of allowed diffusion anisotropy restraint violations. Structures with less than this number of violations are accepted. # vars: nmr.sani.flag info: Flag specifying whether the susceptibility anisotropy restraints are to be used as an acceptance criteria. # vars: nmr.sani.rms info: RMSD cutoff for susceptibility anisotropy restraint deviations. Structures must have an overall RMS deviation for susceptibility anisotropy restraints less than this cutoff to be accepted. # vars: nmr.sani.cut info: Cutoff value for identification of susceptibility anisotropy restraint violations. # vars: nmr.sani.viol info: Maximum number of allowed susceptibility anisotropy restraint violations. Structures with less than this number of violations are accepted. # vars: nmr.cdih.flag info: Flag specifying whether the dihedral angle restraints are to be used as an acceptance criteria. # vars: nmr.cdih.rms info: RMSD cutoff for dihedral angle restraint deviations. Structures must have an overall RMS deviation for dihedral angle restraints less than this cutoff to be accepted. # vars: nmr.cdih.cut info: Cutoff value for identification of dihedral angle restraint violations. # vars: nmr.cdih.viol info: Maximum number of allowed dihedral angle restraint violations. Structures with less than this number of violations are accepted. # vars: nmr.plan.flag info: Flag specifying whether the planarity restraints are to be used as an acceptance criteria. # vars: nmr.plan.ener info: Overall planarity restraint energy cutoff value in kcal/mol. Structures with a planarity restraint energy greater than this cutoff will not be accepted. # vars: nmr.plan.x info: x rot cutoff # vars: nmr.plan.y info: y rot cutoff # vars: nmr.plan.z info: z rot cutoff # vars: nmr.ncs.flag info: Flag specifying whether the NCS restraints are to be used as an acceptance criteria. # vars: nmr.ncs.ener info: Overall NCS restraint energy cutoff value in kcal/mol. Structures with a NCS restraint energy greater than this cutoff will not be accepted. # vars: nmr.noe.file.\d+ info: File containing NOE distance restraints. # vars: nmr.noe.ave.mode.\d+ info: Specifies the NOE averaging mode to be applied to the NOE distance restraints. The possible modes are:
# vars: nmr.noe.force info: Scale factor for the NOE term # vars: nmr.noe.hbnd.file info: File containing hydrogen-bond distance restraints (as distance restraints). # vars: nmr.noe.ave.mode.hbnd info: Specifies the NOE averaging mode to be applied to the hydrogen bond distance restraints. The possible modes are:
# vars: nmr.jcoup.file.\d+ info: File containing 3-bond J-coupling restraint information. # vars: nmr.jcoup.pot.\d+ info: The form of the potential to be used for the 3-bond J-coupling term. Possible potentials are:
# vars: nmr.jcoup.force.\d+.\d+ info: Scale factor for the 3-bond j-coupling energy term. # vars: nmr.jcoup.coef.\d+.\d+ info: 3-bond j-coupling Karplus coefficients. # vars: nmr.oneb.file.\d+ info: File containing 1-bond heteronuclear j-coupling information. # vars: nmr.oneb.pot.\d+ info: The form of the potential to be used for the 1-bond heteronuclear j-coupling term. Possible potentials are:
# vars: nmr.oneb.force.\d+ info: Scale factor for 1-bond heteronuclear j-coupling energy term. # vars: nmr.carb.file.\d+ info: File containing alpha and beta carbon chemical shift restraints. # vars: nmr.carb.pot.\d+ info: The form of the potential to be used for the alpha and beta carbon chemical shift term. Possible potentials are:
# vars: nmr.carb.force.\d+ info: Scale factor for alpha and beta carbon chemical shift term. # vars: nmr.prot.file.\d+ info: File containing proton chemical shift restraint information. # vars: nmr.prot.pot.\d+ info: The form of the potential to be used for the proton chemical shift term. Possible potentials are:
# vars: nmr.prot.force.\d+.\d+ info: Scale factor for proton chemical shift term. # vars: nmr.prot.thresh.\d+ info: # vars: nmr.dani.axis info: Flag specifying whether the external diffusion anisotropy axis should be fixed or harmonically restrained. # vars: nmr.dani.file.\d+ info: File containing diffusion anisotropy restraint information. # vars: nmr.dani.pot.\d+ info: The form of the potential to be used for the diffusion anisotropy term. Possible potentials are:
# vars: nmr.dani.force.init.\d+ info: Initial scale factor for diffusion anisotropy term. # vars: nmr.dani.force.finl.\d+ info: Final scale factor for diffusion anisotropy term. # vars: nmr.dani.coef.\d+.\d+ info: The diffusion anisotropy coefficients Tc anis rhombicity wh wn, where: 
Tc = 1/2(Dx+Dy+Dz) in nanoseconds
anis = Dz/0.5*(Dx+Dy)
rhombicity = 1.5*(Dy-Dx)/(Dz-0.5*(Dy+Dx))
wH is in MHz
wN is in MHz
# vars: nmr.sani.axis info: Flag specifying whether the external susceptability anisotropy axis should be fixed or harmonically restrained. # vars: nmr.sani.file.\d+ info: File containing susceptability anisotropy restraint information. # vars: nmr.sani.pot.\d+ info: The form of the potential to be used for the susceptability anisotropy term. Possible potentials are:
# vars: nmr.sani.force.init.\d+ info: Initial scale factor for susceptability anisotropy term. # vars: nmr.sani.force.finl.\d+ info: Final scale factor for susceptability anisotropy term. # vars: nmr.sani.coef.\d+.\d+ info: The susceptability anisotropy coefficients DFS axial rhombicity where: 
DFS = a0
axial = a0-a1-3/2*a2
rhombicity = a2/a1
a0+a1*(3*cos(theta)^2-1)+a2*(3/2)*sin(theta)^2*cos(2*phi)
# vars: nmr.cdih.file info: File containing dihedral angle restraints information. This file must not contain the restraints dihedral or end statements (these are embedded in the CNS task files). # vars: nmr.cdih.force info: Scale factor for dihedral angle restraints term. # vars: nmr.plan.file info: File containing DNA-RNA base planarity restraints information. The weighting for these restraints can be specified with the $pscale variable in this file. # vars: nmr.plan.scale info: Scale factor for planarity restraint term. This will be written into the variable $pscale. # vars: nmr.ncs.file info: File containing NCS restraints definitions. # vars: pdb.in.name info: Root name for input coordinate file(s). # vars: pdb.out.name info: Root name for output coordinate file(s). # vars: md.type.hot info: Flag specifying the type of molecular dynamics to be used for the high temperature phase. This can be either restrained dynamics (cartesian dynamics) or constrained dynamics (torsion dynamics). If diffusion or susceptibility anistropy restraints are being used it is strongly recommended that torsion dynamics be used in this stage. # vars: md.type.cool info: Flag specifying the type of molecular dynamics to be used for the low temperature phase. This can be either restrained dynamics (cartesian dynamics) or constrained dynamics (torsion dynamics). If diffusion or susceptibility anistropy restraints are being used it is strongly recommended that torsion dynamics be used in this stage. # vars: md.type.initial info: Flag specifying whether the refinement should use different initial velocities or coordinates. # vars: md.seed info: Start seed for random number generator. This can be changed to obtain different initial velocities. # vars: flg.trial.struc info: Flag specifying whether the structures generated will be either trial (any structure generated) or only accepted structures. # vars: flg.print.trial info: Flag specifying whether trial structures will be printed. # vars: md.torsion.maxlength info: The maximum unbranched chain length in the torsion angle topology. This may need to be increased for long stretches of polyalanine or nucleic acids. # vars: md.torsion.maxtree info: The maximum number of distinct bodies (trees) in the torsion angle topology. This may need to be increased if there are many molecules. # vars: md.torsion.maxbond info: The maximum number of bonds to an atom in the torsion angle topology. # vars: md.hot.temp info: The starting temperature in Kelvin for the high temperature stage. A value of 50000 is recommended for proteins and 20000 for nucleic acids. # vars: md.hot.step info: The number of dynamics integration steps to perform. A value of 1000 is recommended for proteins and 4000 for nucleic acids. # vars: md.hot.vdw info: Scale factor to be applied to the van der Waals or repulsive energy term during the high temperature stage. # vars: md.hot.noe info: Scale factor to be applied to the NOE energy term during the high temperature stage. # vars: md.hot.cdih info: Scale factor to be applied to the dihedral angle energy term during the high temperature stage. A value of 100 is recommended for proteins and 5 for nucleic acids. # vars: md.hot.ss info: The molecular dynamics timestep in picoseconds (ps) for the high temperature stage. # vars: md.cool.temp info: The starting temperature in Kelvin for the slow-cooling simulated annealing stage. This will be lower when using Cartesian dynamics (1000K) and higher when using torsion angle dynamics (proteins=50000K, dna/rna=20000K). # vars: md.cool.step info: The number of molecular dynamics integration steps to be performed. # vars: md.cool.vdw info: Scale factor to be applied to the final van der Waals or repulsive energy term. For cartesian dynamics a value of 4.0 is recommended, for torsion dynamics a value of 1.0. # vars: md.cool.noe info: Scale factor to be applied to the NOE energy term during the slow-cooling stage. # vars: md.cool.cdih info: Scale factor to be applied to the dihedral angle energy term during the slow-cooling stage. # vars: md.cool.ss info: The molecular dynamics integration timestep in picoseconds (ps). This will smaller for cartesian dynamics (0.005) and larger for torsion dynamics (0.015) # vars: md.cool.tmpstp info: The temperature drop in Kelvin for each cycle of dynamics during the slow-cooling stage. For cartesian dynamics a value of 25K is recommended, for torsion dynamics a value of 250K. # vars: md.cart.flag info: Flag specifying whether a second cartesian dynamics slow-cooling simulated annealing stage is to be performed. This is only needed when torsion angle dynamics has been used for the preceeding slow-cooling stage. Even then it is only required if the macromolecule is a protein greater than 160 residues or for some nucleic acids. # vars: md.cart.temp info: The starting temperature in Kelvin for the second cartesian dynamics slow-cooling simulated annealing stage # vars: md.cart.step info: The number of dynamics integration steps to be performed. # vars: md.cart.vdw.init info: Scale factor to be initially applied to the van der Waals or repulsive energy term. # vars: md.cart.vdw.finl info: Scale factor to be finally applied to the van der Waals or repulsive energy term # vars: md.cart.noe info: Scale factor to be applied to the NOE energy term. # vars: md.cart.cdih info: Scale factor to be applied to the dihedral angle energy term. # vars: md.cart.ss info: The molecular dynamics integration timestep in picoseconds (ps). # vars: md.cart.tmpstp info: The drop in temperature in Kelvin per cycle of dynamics. # vars: md.pow.noe info: Scale factor to be applied to the NOE energy term in the final minimization stage. # vars: md.pow.cdih info: Scale factor to be applied to the dihedral angle energy term in the final minimization stage. # vars: md.pow.step info: The number of final minimization steps (a value of 200 is reasonable). # vars: md.pow.cycl info: The number of cycles of minimization to be performed. A value of 10 is reasonable. # vars: flg.cv.flag info: Flag specifying whether complete cross validation should be performed. In general this is not used. # vars: nmr.cv.numpart info: The number of data partitions for the complete cross validation. 10 partitions are appropriate. # vars: flg.cv.noe info: Perform complete cross-validation for NOE distance restraints excluding hydrogen bond distance restraints. # vars: flg.cv.coup info: Perform complete cross-validation for 3-bond J-coupling restraints. # vars: flg.cv.cdih info: Perform complete cross-validation for dihedral restraints. # vars: flg.dg.flag info: Flag specifying whether distance geometry should be used. # vars: flg.dgsa.flag info: Flag specifying whether distance geometry/simualted annealing regularization will be performed on the coordinates. # vars: pdb.dg.count info: The number of coordinate files to be read in and regularized if the initial coordinates are not generated by distance geometry. # vars: md.dg.algo info: The shortest path algorithm used for the distance geometry calculations. Possible algorithms are:
# vars: md.dg.type info: Flag specifying whether distance geometry calculations will be performed on the complete structure or substructures. For proteins both options are possible. For nucleic acid calculations should be performed on the complete structure. # vars: md.dg.select info: Atom selection defining the atoms in the substructure. # vars: md.dg.group.slct info: Atom selection defining atoms in the rigid group for the complete distance geometry calculation. # vars: md.dg.group.err info: Interatomic error value in Å for rigid group # vars: md.dg.metr.flag info: Flag specifying whether metrization should be used for complete distance geometry calculation. # vars: md.dg.ord info: If metrization is performed should it be ordered or random. # vars: md.dg.metr.atom info: Atom selection defining atoms for metrization. # vars: md.dg.metr.num info: The number of atoms from the metrization selection that will be used during retightening # vars: md.dg.ref info: Source of the reference parameters for building the distance geometry reference data base. The parameters can be taken from the input (ideal) parameters or the input coordinates. # vars: md.dg.scale info: Scale factor to be applied to distance geometry restraint term. # vars: md.dg.expo info: The exponent for the distance geometry restraint term. # vars: md.dg.bacc info: Error value in Å for bond lengths in distance geometry calculations. # vars: md.dg.tacc info: Error value in degrees for angles in distance geometry calculations. # vars: md.dg.iacc info: Error value in degrees for improper angles in distance geometry calculations. # vars: md.dg.pacc info: Error value in degrees for dihedral angles in distance geometry calculations. # vars: md.dg.step info: The number of steps of conjugate gradient energy minimization. # vars: md.cool.vdw.init info: Scale factor initially applied to the van der Waals or repulsive energy term during simulated annealing. # vars: md.cool.vdw.finl info: Scale factor finally applied to the van der Waals or repulsive energy term during simulated annealing. # vars: md.cool.init.rad info: Initial van der Waals radius in Å for the repulsive energy term. # vars: md.cool.fina.rad info: Final van der Waals radius in Å for the repulsive energy term. # vars: nmr.ens.copy.num info: The number of conformers to be refined against the experimental data. # vars: nmr.ens.multi.flag info: Flag specifying whether the macromolecule a multimer. The current implementation only allows dimers to be used (higher order oligomers are not allowed). # vars: nmr.ens.multi.symm info: Flag specifying whether a multimer is symmetric. # vars: nmr.ens.multi.segid.\d+ info: The segment identifier for the components of the multimer. # vars: nmr.ens.loop.flag info: Flag specifying whether multi-conformer refinement is for a loop. # vars: nmr.ens.loop.low.\d+ info: The start residue number for the loop to be refined. # vars: nmr.ens.loop.high.\d+ info: The final residue number for the loop to be refined. # vars: nmr.noe.loop.file.\d+ info: File containing the NOE distance restraints for the loop. # vars: nmr.noe.loop.ave.mode.\d+ info: The distance averaging mode for loop restraints. Possible modes are:
# vars: max_trial info: The maximum number of trials which will be used to generate an acceptable structure. # vars: pdb.map.select info: Atom selection defining the atom which will be used to generate the probability map and reflection file for probability map refinement. # vars: md.xray.type.cool info: The type of molecular dynamics to be used in the xray slow-cooling stage. This can be either restrained dynamics (cartesian dynamics) or constrained dynamics (torsion dynamics). # vars: md.xray.cool.temp info: The starting temperature in Kelvin for the slow-cooling stage. For torsion angle dynamics 5000K is recommended, for cartesian dynamics 3000K. # vars: md.xray.cool.step info: The number of dynamics integration steps to be performed. # vars: md.xray.cool.ss info: The molecular dynamics integration timestep in picoseconds (ps). For torsion dynamics 0.002 is recommended, for cartesian dynamics 0.0005. # vars: md.xray.cool.tmpstp info: The drop in temperature in Kelvin for each cycle of dynamics in the slow-cooling annealing stage. For torsion dynamics a drop of 50K is recommended, for cartesian dynamics 25K. # vars: md.nmr.type.cool info: The type of molecular dynamics for the nmr/xray cooling stage. This can be either restrained dynamics (cartesian dynamics) or constrained dynamics (torsion dynamics). # vars: md.nmr.cool.temp info: The starting temperature in Kelvin for the NMR refinement cooling stage. A value of 3000K is recommended for torsion dynamics 3000, 1000K for cartesian dynamics. # vars: md.nmr.cool.step info: The number of dynamics integration steps to be performed. # vars: md.nmr.cool.noe info: Scale factor to be applied to the NOE energy term during the slow-cooling stage. # vars: md.nmr.cool.cdih info: Scale factor to be applied to the dihedral angle energy term during the slow-cooling stage. # vars: md.nmr.cool.ss info: The molecular dynamics integration timestep in picoseconds (ps). For torsion dynamics a value of 0.002 is recommended, for cartesian dynamics 0.0005. # vars: md.nmr.cool.tmpstp info: The drop in temperature in Kelvin for each dynamics cycle during the slow-cool simulated annealing. For torsion angle dyanmics a value of 50K is recommended, for cartesian dynamics 25K. # vars: nmr.ens.coor.num info: The number of coordinate copies to be used in probility refinement. # vars: nmr.ens.map.cushion info: The cushion that will be applied to the size of the macromolecule to generate the unit cell (in P1). # vars: nmr.ens.map.low.limit info: The low resolution limit in Å to be used in the probability map refinement. # vars: nmr.ens.map.high.limit info: The high resolution limit in Å to be used in the probability map refinement. # vars: nmr.ens.map.flag.map info: Flag specifying whether the probability map should be written to a file. # vars: nmr.ens.map.flag.fob info: Flag specifying whether the reflections should be written to a file. # vars: nmr.ens.map.flag.fr info: Flag specifying whether a test set should be generated for calculation of the free R-value. # vars: pdb.ens.name info: Root name for the ensemble coordinate files. #