[gmx-users] pressure and temperature coupling is off in vacuum simulations

Mark Abraham mark.j.abraham at gmail.com
Wed Sep 23 09:28:36 CEST 2015


On Wed, Sep 23, 2015 at 8:32 AM tasneem kausar <tasneemkausar12 at gmail.com>

> Dear Gromacs users
> I have performed MD simulation for protein in vacuum condition.

That's super artificial, so nothing else you do matters :-)

I have seen
> papers where people are putting the pressure and temperature coupling off
> in mdp file. So I followed the same procedure. But I am not sure that what
> is the reason to put these (temperature and pressure coupling) off.

They're choosing to sample a different ensemble. Perhaps because they're
using non-periodic boundary conditions, and pressure coupling doesn't make
any sense there.

> And
> what is happening to system by altering these parameters?

It may be a better model of reality, inasmuch as a vacuum simulation models
reality. :-)


> If anyone having explanation about this please tell.
> Thanks and Regards
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