[gmx-users] successive removal of position restrain?

[Wes Barnett]

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

> 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
http://wbarnett.us