[gmx-users] custom water model in gromacs

[David van der Spoel]

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.

> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php


-- 
David.
________________________________________________________________________
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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++