[gmx-users] Drug-Enzyme simulation

raja raja_28 at fastmail.us
Fri Mar 17 12:43:50 CET 2006

       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 !
  raja_28 at fastmail.us

http://www.fastmail.fm - Faster than the air-speed velocity of an
                          unladen european swallow

More information about the gromacs.org_gmx-users mailing list