[gmx-users] How to turn off charge groups

David van der Spoel spoel at xray.bmc.uu.se
Fri Jun 2 20:26:26 CEST 2006

Jianwei Wang wrote:
> we use PME and our results (energy terms) seem depend on the charge group
> assignment. Based on the manual, the results should not have anything to do
> with charge groups. How can we turn off the charge groups. 
> Jianwei
> _______________________________________________
> 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.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
The charge groups are listed in the rtp files and the top files (chapter 
5 of Manual). They are also used for neighborsearching. You may want to 
search the archives for recent posts about the ewald tolerance in PME.

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

More information about the gromacs.org_gmx-users mailing list