[gmx-users] Simulated Annealing

David van der Spoel spoel at xray.bmc.uu.se
Fri Jun 3 22:30:26 CEST 2005

On Sat, 4 Jun 2005, alagu raj wrote:

>hello all,
>iam new to gromacs and i like to try the simulted annealing.
>how can i proceed, how can i run the mdrun with high temperature A and
>bring it to lower temperature B.
>Is there any option in .mdp files???
Yes. Check the documentation on the website.

>thanks in advance
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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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