[gmx-users] High Temperature simulations

Justin A. Lemkul jalemkul at vt.edu
Thu Feb 3 23:30:42 CET 2011

simon sham wrote:
> Hi,
> Is it possible to run simulations at high temperatures?

Just about anything is possible ;)

> Is there any concern in dealing with the solvent water molecules when 
> running high temperature simulations?

Yes, but presumably if you have a system with a reasonable density then you can 
use NVT to prevent wild changes in density.  There are plenty of other 
methodological concerns, of course (time step, validity of force field 
parameters, etc).  There is plenty of literature on this topic, so you should 
start by doing some homework regarding what other people do and how you might 
apply it.


> Best,
> Simon Sham


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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