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

tasneem kausar tasneemkausar12 at gmail.com
Wed Sep 23 08:32:15 CEST 2015

Dear Gromacs users

I have performed MD simulation for protein in vacuum condition. 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. And
what is happening to system by altering these parameters?
If anyone having explanation about this please tell.

Thanks and Regards

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