On 10/29/12 2:52 PM, Davoud Zare wrote:
Dear Gromacs users,
Does anyone know how to change the NVT input file for Justin tutorial
(lysozymein a box of water), so that the temperature is slowly increased from
50K to 300K?, any general advise or modification of input file is highly
appreciated.
Read about simulated annealing in the manual and consult the following:
http://manual.gromacs.org/online/mdp_opt.html#sa
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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