[gmx-users] The temperature change
spoel at xray.bmc.uu.se
Thu Mar 17 08:54:09 CET 2005
On Wed, 2005-03-16 at 23:08 -0800, Gia Maisuradze wrote:
> I am studying lambda-repressor. I have done MD calculations for 300K
> temperature using mdp files given in tutorial. Now I want to run MD
> calculations for 80K, 140K, and 180K. In order to run MD for these
> temperatures I have to change in mdp files: ref_t, gen_temp.
> Do I need to change tau_t (inverse friction constant)? If yes, what numbers
> should I use for tau_t for abovementioned temperatures?
Doesn't really matter. I'd take the same. If something, the movements
will be slower, which could imply that you could take slightly large
tau_t. However it would be hard to explain that without systematic
studies of energy conservation and so on.
> Thank you very much in advance.
> Gia Maisuradze
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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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