Itamar.Kass at med.monash.edu.au
Tue Feb 23 11:57:21 CET 2010
The best temperature to use is 298K as this is the temperature in which
the force filed was parameterised. But, and this is a big but, I
speculate that any errors you might have during the simulation due to
the use of 310K is minimal and less then other inaccuracies in the force
"In theory, there is no difference between theory and practice. But, in
practice, there is." - Jan L.A. van de Snepscheut
| Itamar Kass, Ph.D.
| Postdoctoral Research Fellow
| Department of Biochemistry and Molecular Biology
| Building 77 Clayton Campus
| Wellington Road
| Monash University,
| Victoria 3800
| Tel: +61 3 9902 9376
| Fax: +61 3 9902 9500
| E-mail: Itamar.Kass at med.monash.edu.au
----- Original Message -----
From: shahab shariati <shahab.shariati at gmail.com>
Date: Tuesday, February 23, 2010 9:45 pm
Subject: [gmx-users] temperature
To: gmx-users at gromacs.org
> Hi gromacs users
> I want to run simulation of protein-dna interaction.
> what is best for temperature in mdp file: 1) 300K (default) 2) 310k
> (physiologic temperature)
> Any help will highly appreciated!
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