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

[Ranjit Sudhakar Ranbhor]

Hi,
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.
Thanks.
Ranjit Ranbhor


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


-------------- next part --------------
A non-text attachment was scrubbed...
Name: drg.itp
Type: application/octet-stream
Size: 6792 bytes
Desc: not available
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20030322/f2e135d8/attachment.obj>