! ------------ begin ew_cntrl.h ----------------------------------------- ! control parameters: ! verbose controls level of output. look in force_info ! checkacc allows rigouous RMS force error checks ! netfrc = 1 if remove average force (due to analytic forces in pme) ! ew_type = 0 for pme, ! 1 for reg ewald ! vdwmeth = 0 for cutoff of vdw, ! 1 for analytic fix, ! 2 for pme with geo mean mixing, ! 3 for pme lorentz-berthelot mixing ! use_pme = 0 to skip reciprocal part of PME, ! 1 to include it (default) ! M-WJ !! ipol is now specified in prmtop. YD ! induced = ipol (can be 0,1,2,3,4) ! mpoltype = induced ! = 0 for no dipoles ! = 1 for Applequist model ! = 2 for exponential Thole model 1 ( as in AMOEBA ) ! = 3 for exponential Thole model 2 ! = 4 for linear Thole model ! ! *********************************************************** ! BC_EWCTNRL needs to be set to the size of the common block: #define BC_EWCNTRL 15 ! *********************************************************** integer verbose,netfrc, ew_type, vdwmeth, & periodic, use_pme, opt_infl, ischrgd, fix_dip, & fix_quad, mpoltype, induced, frameon, chngmask, & scaldip common/ewcntrl/ & verbose, netfrc, ew_type, vdwmeth, &! 4 periodic, use_pme, opt_infl, ischrgd, fix_dip, &!9 fix_quad, mpoltype, induced, frameon, chngmask, &!14 scaldip logical nogrdptrs,nocutoff,boxbad common/nogrd_flags/nogrdptrs,nocutoff,boxbad #define BC_EWCNTRL_NP 2 integer inogrdptrs,inocutoff common/nogrd_flags/inogrdptrs,inocutoff ! ------------ end ew_cntrl.h -----------------------------------------