[gmx-users] Re: OPLS
Nguyen Hoang Phuong
phuong at theochem.uni-frankfurt.de
Thu Mar 14 12:50:12 CET 2002
I had a look at src/kernel but no opls2rtp.c there. Has anyone ever
tried to include the OPLS forcefield in GROMACS?
> In principle what has to be done is to read in the OPLS files and write
> them to gromacs format. It can be quite complicated when generating
> residues etc. There is some old code in src/kernel (opls2rtp.c) which was
> used for some peptide simulations.
> Groeten, David.
> Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
> Husargatan 3, Box 576, 75123 Uppsala, Sweden
> phone: 46 18 471 4205 fax: 46 18 511 755
> spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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