[gmx-users] system far from the equilibration state

Justin Lemkul jalemkul at vt.edu
Mon Feb 4 21:07:31 CET 2013

On 2/4/13 2:04 PM, Shima Arasteh wrote:
> Hi,
> I am simulating a system of peptide/membrane/water. If my system is far from the equilibration, would that be correct if I use Berendsen pressure coupling for nano seconds to do NPT equilibration and then change it to Parrinello-Rahman to get the true pressure? Anybody may suggest me please?

Sounds reasonable.  Berendsen is a useful method in such cases.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list