[gmx-users] NVT equilibration in vacuum

Justin Lemkul 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, 
rvdw, rcoulomb).



Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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