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
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