GROMACS version: 2021.2
GROMACS modification: Yes/No
Dear Experts,
I am a beginner in materials simulation, trying to simulate desalination through MOS2 layer. I am attempting pulling simulations using distance as CV, above layer has been used as a piston. With the pore size of 1 nm, my system gets crashed after 38 ps.Movie
script
pull_npt.mdp (3.6 KB)
After using the script attached I am able to see piston movement. I wanted to perform simulation at different pressures as reported in literature. I tried changing the ref_p value to 20, 50, 100, 500 and performed independent simulation with no significant change in the filtered water molecules count. However when increases the “pull_coord1_k = 2500000” water count changes significantly.
But I can’t quantify the amount of pressure applied on the piston as it is increasing rapidly. Please help me in solving the problem.
Hi,
Did you find how to apply pressure on piston (graphene sheet) in gromacs? i tried using pull group and acceleration but i am seeing very less water permeance in my system may be i am thinking the problem is pressure applied by piston.
Thanks
Dhondi