[gmx-users] how to fix atoms in bulk?

David 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 
> afterwards. 

for position restraints you need to do it this way, freezing is group
based, so you only need an index file.
> Hope it helps,
> XAvier
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Groeten, David.
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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