[gmx-users] (no subject)

[Justin A. Lemkul]

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).

-Justin

> best,
> Olga
>


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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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