[gmx-users] Large VCM and mdrun crashed
spoel at xray.bmc.uu.se
Wed Oct 12 08:47:07 CEST 2005
On Wed, 2005-10-12 at 12:10 -0800, Yinghong wrote:
> Because in my system, several protein chains are included. So, Did I
> need to make C.O.M removal for every seperated group? For example, is
> it ok for me to define "comm_grps = Protein1 Protein2 Protein3"?
You only want to do this in very special cases like
membrane/protein/water systems. Here you want just one group.
> Thanks in advance.
> Xie Yinghong
> Hong Kong Univ.
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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://xray.bmc.uu.se/~spoel
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