[gmx-developers] Pull to COM of molecules

David van der Spoel spoel at xray.bmc.uu.se
Thu Apr 16 15:53:12 CEST 2009


is it possible to pull somehting to the center of mass of a group of 
molecules? My guess (and preliminary experience) seems to say that this 
is not possible due to the periodic boundary conditions. Does the 
virtual site construction for center of mass solve this?

David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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