[gmx-users] Re: OPLS

[Nguyen Hoang Phuong]

Dear All,

I had a look at  src/kernel but no opls2rtp.c there. Has anyone ever
tried to include the OPLS forcefield in GROMACS? 

Phuong
------

> 
> 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
> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> 
>