[gmx-users] How to make drug for OPLSA ff compatiable

raja raja_28 at fastmail.us
Thu Mar 16 07:20:44 CET 2006

Dear GMXion,
        I am now persuing simulation of drug-enzyme complex. I made
        topology and gro file for drug using PRGDRG server. I am using
        OPLSA force field for simulation since my protein having Fe(II)
        at active site. I followed all steps based on drug-enzyme
        simulation tutorial of gmx.  But still it shows error in grompp
        step for "drug's atom types
not found". I also updated the missing atom types of drugs in
ffoplsaa.itp, ffoplsaanb.itp in share/top folder. but still the run
shows the same error for new atom types in drug.itp file. 

Any straight forward solution for this ?

With thanks !
  raja_28 at fastmail.us

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