[gmx-users] how to fix atoms in bulk?
spoel at xray.bmc.uu.se
Thu Aug 21 18:52:00 CEST 2003
On Thu, 2003-08-21 at 17:38, Xavier Periole wrote:
> I guess it is water you want to fix ! I had to do that one and the
> way I turned around the problem was to define a new type of
> water with exactly the same definition as SPC except it was
> called EAU (water in French :)) ). After that all the water molecules
> I wanted to be fix had there name changed to EAU and I define
> position restrains on them. And you can release the restrains
for position restraints you need to do it this way, freezing is group
based, so you only need an index file.
> Hope it helps,
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Dr. David van der Spoel, Dept. of Cell and Molecular Biology
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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