[gmx-users] (no subject)

Justin A. Lemkul jalemkul at vt.edu
Wed Nov 24 17:50:19 CET 2010

Quoting Olga Ivchenko <olga.ivchenko at gmail.com>:

> Dear gromacs users,
> I want to heat system from 0K till 300K. Than do equilibration dynamics in
> water. I can not find any .mdp files where the system is gradually heated
> from initial temperature (0K) till needed temperature. I can only find NVP
> and NVT equilibration dynamics. Please can you advice me on this?

Please read in the manual about simulated annealing.  There is even an example
in the online manual (manual.gromacs.org).


> best,
> Olga


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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