# R.E.DD.B. projects F-66, F-68, F-70 # # source leaprc.ff03 # frcmod = loadAmberParams frcmod.jp logFile leap-mol2tooff.log alias e edit alias q quit alias c charge verbosity 2 CYO = loadmol2 CYO.mol2 set CYO name "CYO" set CYO head CYO.1.N set CYO tail CYO.1.C set CYO.1 connect0 CYO.1.N set CYO.1 connect1 CYO.1.C set CYO.1 restype protein set CYO.1 name "CYO" # set FF atom types set CYO.1.N type N set CYO.1.H type H set CYO.1.CA type CT set CYO.1.HA type H1 set CYO.1.C type C set CYO.1.O type O set CYO.1.CB type CT set CYO.1.HB1 type H1 set CYO.1.HB2 type H1 set CYO.1.SG type SX set CYO.1.OD1 type OX set CYO.1.OD2 type OX set CYO.1.OD3 type OX # save the OFF library saveoff CYO CYO.off CYA = loadmol2 CYA.mol2 set CYA name "CYA" set CYA head CYA.1.N set CYA tail CYA.1.C set CYA.1 connect0 CYA.1.N set CYA.1 connect1 CYA.1.C set CYA.1 restype protein set CYA.1 name "CYA" # set FF atom types set CYA.1.N type N set CYA.1.H type H set CYA.1.CA type CT set CYA.1.HA type H1 set CYA.1.C type C set CYA.1.O type O set CYA.1.CB type CT set CYA.1.HB1 type H1 set CYA.1.HB2 type H1 set CYA.1.SG type SY set CYA.1.SD type SX set CYA.1.OE1 type OX set CYA.1.OE2 type OX set CYA.1.OE3 type OX # save the OFF library saveoff CYA CYA.off CYM = loadmol2 CYM.mol2 set CYM name "CYM" set CYM head CYM.1.N set CYM tail CYM.1.C set CYM.1 connect0 CYM.1.N set CYM.1 connect1 CYM.1.C set CYM.1 restype protein set CYM.1 name "CYM" # set FF atom types set CYM.1.N type N set CYM.1.H type H set CYM.1.CA type CT set CYM.1.HA type H1 set CYM.1.C type C set CYM.1.O type O set CYM.1.CB type CT set CYM.1.HB1 type H1 set CYM.1.HB2 type H1 set CYM.1.SG type S set CYM.1.CD type CT set CYM.1.HD1 type H1 set CYM.1.HD2 type H1 set CYM.1.HD3 type H1 # save the OFF library saveoff CYM CYM.off # q