[gmx-users] High temperature Simulation
bipinelmat at gmail.com
Mon Oct 17 11:59:20 CEST 2011
As far as I know we do energy minimization at room temperature only.
Only during equilibration
(NVT and NPT) we use high temperature for maintaining proper density
before starting the final production run.
On Mon, Oct 17, 2011 at 15:15, Kavyashree M <hmkvsri at gmail.com> wrote:
> Dear users,
> For simulating a protein at high temperature (more than 300K,
> less than 400K) using OPLSAA forcefield, what are the parameters
> other than Temperature that need to be taken care of?
> Does the energy minimization step also needs to be done at high
> temperature? (here my aim is not to simulate an unfolding event)
> I have a reference -
> Biophysical Journal Volume 94 June 2008 4444–4453
> Any other references or suggestions will be helpful.
> Thanking you
> With Regards
> M. Kavyashree
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