Change pressure of a system using a compression rate

User discussions
1

GROMACS version: 2020
GROMACS modification: No

Hello,

I am very new to MD simulations involving change in pressure of the system. My task is to compress a system of water (TIP4P/2005) with a certain compression rate like 1–1000 MPa /ns.

I went through the docs for mdp options but I could not figure how to set this compression rate. Could you please tell me how to do this or lead me to a resource which explicitly talks about changing a pressure of a system from P1 to P2 with the rate r.

Awaiting your response.

Thank you.

2

There is no such feature in GROMACS. The closest you can come is simply running consecutive simulations at new pressure values.

3

Thanks @jalemkul
I guess that is the way to go !