clearVariables logFile ions94.log # # Monovalent, monoatomic ions using '94 atom types. # The Li+..Cs+ series uses types derived from the # work of Aqvist (see force field documentation). # IB (ion+water) is a hack for vacuum modeling. # i = createAtom Li+ Li 1.0 set i element Li set i position { 0 0 0 } r = createResidue Li+ add r i Li+ = createUnit Li+ add Li+ r saveOff Li+ ./ions94.lib i = createAtom Na+ IP 1.0 set i element Na set i position { 0 0 0 } r = createResidue CIO add r i CIO = createUnit CIO add CIO r saveOff CIO ./ions94.lib i = createAtom Na+ IP 1.0 set i element Na set i position { 0 0 0 } r = createResidue Na+ add r i Na+ = createUnit Na+ add Na+ r saveOff Na+ ./ions94.lib i = createAtom K+ K 1.0 set i element K set i position { 0 0 0 } r = createResidue K+ add r i K+ = createUnit K+ add K+ r saveOff K+ ./ions94.lib i = createAtom Rb+ Rb 1.0 set i element Rb set i position { 0 0 0 } r = createResidue Rb+ add r i Rb+ = createUnit Rb+ add Rb+ r saveOff Rb+ ./ions94.lib i = createAtom Cs+ Cs 1.0 set i element Cs set i position { 0 0 0 } r = createResidue Cs+ add r i Cs+ = createUnit Cs+ add Cs+ r saveOff Cs+ ./ions94.lib i = createAtom Cl- IM -1.0 set i element Cl set i position { 0 0 0 } r = createResidue Cl- add r i Cl- = createUnit Cl- add Cl- r saveOff Cl- ./ions94.lib i = createAtom MG MG 2.0 set i element Mg set i position { 0 0 0 } r = createResidue MG2 add r i MG2 = createUnit MG2 add MG2 r saveOff MG2 ./ions94.lib i = createAtom IB IB 1.0 set i element Cs set i position { 0 0 0 } r = createResidue IB add r i IB = createUnit IB add IB r saveOff IB ./ions94.lib quit