[gmx-users] Drug-Enzyme simulation

[raja]

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
-- 
  raja
  raja_28 at fastmail.us

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