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 !
B.Nataraj
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raja
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