[gmx-users] simulation in the high temperature

Justin A. Lemkul jalemkul at vt.edu
Tue Sep 7 12:52:14 CEST 2010

shiva birgani wrote:
> Dear Justin
> I want to simulate a protein in the high temperature (338 K).
> I wan to know changing of ref_t in mdp file is enough and there is not 
> any other parameter to be changed in this regard?

If you need to generate velocities, then gen_temp should also be set to this value.

> and how much the results of this type of simulation (in high 
> temperature) is reliable?

Please search the literature for high-temperature MD papers.  They may provide 
you insight.


> thanks in advance
> with regards
> Shiva 


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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