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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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