[gmx-users] The temperature change
gia at chem.unr.edu
Thu Mar 17 19:06:15 CET 2005
Thank you very much for your reply. I am running now MD for different
----- Original Message -----
From: "David" <spoel at xray.bmc.uu.se>
To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
Sent: Wednesday, March 16, 2005 11:54 PM
Subject: Re: [gmx-users] The temperature change
> 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
>> 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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