[gmx-users] custom water model in gromacs

David van der Spoel spoel at xray.bmc.uu.se
Fri May 18 18:58:35 CEST 2007

Diamantis Sellis wrote:
> Hi, 
> I would like to use a home-developed water model in GROMACS, but I do not know how. Has anybody done a similar thing? What type of files should I create and how can I make GROMACS "understand" and use them.
> Thank you in advance.

very easy. check the files for spc.itp, tipXp.tp, sw.itp in the top 
directory and read chapter 5.

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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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