[gmx-developers] itp file format for OPLS force field in Gromacs

Ranjit Sudhakar Ranbhor ranjitranbhor at iitb.ac.in
Fri Mar 21 19:31:42 CET 2003

I want to do MD of a nonheme iron enzyme (enzyme substrate complex;
1KW9.pdb) using Gromacs. But I guess there are no C6 and C12 parameters
defined for naked iron (Fe). Therefore I switched over to OPLS force
field (in which there are c6 and c12 parameters defined for Fe). I have
sustrate's itp file (downloaded from PRODRG server) for gromacs force
field. I want to convert it into the format required for OPLS. Kindly
find an attached substrate itp file (gromacs format).
Please give necessary guidelines.
Ranjit Ranbhor

Ranjit Sudhakar Ranbhor
Research Scholar
Biotechnology Centre
Indian Institute of Technology-Bombay
Powai, Mumbai-400 076.
Tel: (91)-(022)-25764780 (Internal: 4780)
Web site:http//www.btc.iitb.ac.in/~ranjit

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