[gmx-users] successive removal of position restrain?

Wes Barnett w.barnett at columbia.edu
Wed Sep 6 14:46:51 CEST 2017

On Wed, Sep 6, 2017 at 5:36 AM, Seera Suryanarayana <palusoori at gmail.com>

> Dear gromacs users,
> I have gone through one gromacs tutorial of md simulation in solvent. Where
> they mentioned that successive removal of position restrain. In other words
> first they have done NPT ensemble with 1000  1000  1000 energy constants,
> then re executed the NPT ensemble with 100   100   100 energy constants and
> finally third time they ran the NPT ensemble with 10   10   10 energy
> constants. After this run they have stated the real MD production run with
> position restraint. But I have done NPT ensemble only with 1000  1000 1000
> force constant and then I removed the complete position restrains before MD
> production run. My question comes here, Is there any difference between
> their methodology and my methodology?
> Thanks in advance
> Surya
> Graduate student
> India.

Hard to know since we don't know what your system is or why you are using
position restraints and then removing them. Have you contacted the author
of the tutorial?

James "Wes" Barnett
Postdoctoral Research Scientist
Department of Chemical Engineering
Kumar Research Group <http://www.columbia.edu/cu/kumargroup/>
Columbia University
w.barnett at columbia.edu

More information about the gromacs.org_gmx-users mailing list