[gmx-users] Temperature and Pressure coupling in NVT.mdp, NPT.mdp and md.mdp

[Mohamed Abdelaal]

Hello everybody,

Can anybody please help me as I am confused between the Temperature and
Pressure coupling in the different .mdp files.

Can you please tell me what is the difference between the Temperature and
Pressure coupling in the NVT.mdp, NPT.mdp during the equilibration and in
the md.mdp during  the production run?

In my project I am simulating the vacuum evaporation, So, I am inserting
molecules in the vacuum and they should be at high temperatures
(evaporation temperature) and at  vacuum pressure. Should I add these 2
conditions through temperature and pressure coupling in the NVT.mdp and
NPT.mdp during equilibration and also in the md.mdp during the production
run?

If yes, is there any difference between the  NVT.mdp, NPT.mdp and the
md.mdp in terms of temperature and pressure coupling ?

If my molecules are moving with a specific velocity, should I generate the
velocity in the NVT.mdp, NPT.mdp and in the md.mdp ?

Many Thanks,
Mohamed