[gmx-users] ffoplsaa.rtp tip4p

David van der Spoel spoel at xray.bmc.uu.se
Tue Jul 1 14:55:02 CEST 2003

On Tue, 2003-07-01 at 14:30, Kay Gottschalk wrote:
> Hi there,
> did anyone update ffoplsaa.rtp to match tip4p-water?
> Thanks,
You want to do this differently. It's a bit more complicated.
Just generate SPC as usual (e.g. crystal waters). Then you take the
waters out of the conf file (e.g. using editconf) and use 
the program src/contrib/mkyaw to add dummies to the waters. and finally
put them back. Don't forget to update the include file for the topology.

> Kay
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
Groeten, David.
Dr. David van der Spoel, 	Dept. of Cell & Mol. Biology
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://xray.bmc.uu.se/~spoel

More information about the gromacs.org_gmx-users mailing list