[gmx-users] NVT equilibration in vacuum
jalemkul at vt.edu
Wed Mar 27 01:54:04 CET 2019
On 3/26/19 5:43 PM, Neena Susan Eappen wrote:
> Hello gromacs users,
> I am using gromacs to simulate a peptide in vacuum. I was wondering for the NVT equilibration step, are there any particular parameters to be changed for vacuum conditions as there is no position restraining on solvent molecules?
Preparing a vacuum system is not like a condensed-phase system. To do a
simulation in vacuum, turn off PBC and set all cutoffs to zero (rlist,
Justin A. Lemkul, Ph.D.
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