[gmx-users] Drug-Enzyme simulation

[Yang Ye]

Have included gromos forcefield (depends which one you used in prgdrg) 
header file (.h) in front of your topology and make the topology 
complete with reference to chapter 5 in manual.

Yang Ye

raja wrote:
> Dear GMXION,
>        I already posted problem regarding drug-enzyme simulation using
>        OPLSA ff for a drug whose topolgy computed from PRGDRG server.
>        But no solution yet to me. I absolutly followed each steps of
>        drug-enzyme simulation tutorial of GMX, in addition I also played
>        around ffoplsaa.atp, ffoplsaanb.itp ffolpsaa.rtp files under
>        share folder as per various mails found in GMX user list but
>        there is no use. Still I am getting error in grompp step prior to
>        em run. 
> Error output
> -------------------------------------------------------
> Program grompp, VERSION 3.3
> Source code file: toputil.c, line: 61
>
> Fatal error:
> Atomtype 'CR61' not found!
> -------------------------------------------------------
>
> Where 'CR61' is the first atom type of drug as listed in drg.itp for my
> drug, produced by PRGDRG server.
>
> Yours help is very much needed  !
>
> With thanks !
> B.Nataraj
>