[gmx-users] How to turn off charge groups

[David van der Spoel]

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
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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.
________________________________________________________________________
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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