[gmx-users] help for group with different temperature
spoel at xray.bmc.uu.se
Thu Sep 19 08:25:40 CEST 2002
On Thu, 2002-09-19 at 08:00, YQ Liu wrote:
> Dear All:
> Does anyone know whether it is possible in Gromacs to set different temperatures to group center mass and to group inners? Is it possible in Gromacs to make the group center mass translate quicker ( in higher temperature ) and at the same time the same group inners still remain normal molecular simulations ( in normal temperature )?
> Thanks very much for any advice!
You can put a constant acceleration on a group. Since this will work on
all atoms alike, you will have effective center of mass translation.
Note that when you do not have some kind of built-in friction from e.g.
solvent, the acceleration will go on until inifinite velocities.
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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