[gmx-users] center of mass removal
baloilgiullare at interfree.it
baloilgiullare at interfree.it
Wed Mar 19 00:22:48 CET 2008
Hi all,
searching in the ml I found this thread:
http://www.gromacs.org/pipermail/gmx-users/2006-April/021256.html
about comm-mode=angular and the method described in
J. Chem. Phys. 112(1) pp. 9-23 to remove com translation and rotation.
I was not able to download the modified versions of the code at
http://md.chem.rug.nl/~tsjerk/GMX/ where this method is implemented.
I was wondering if anyone has implemented it in some newer version of
gromacs as Tsjerk Wassenaar did for 3.2.1.
I am reading the relevant paper about the method just now but Iwas not
able to find any additional examples of its use.
When it is better/necessary to use it than simply removing com
translation, given that I do not want to use comm-mode=angular with
pbc?
thank in advance
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