[gmx-users] Time of NPT and NVT running

[‪Mohammad Roostaie‬ ‪]

Hi everybody,


 
I am simulating a peptide in a box of water with differentconcentration of water. The system has about 14000 molecules of water. The runningof NVT and NPT simulation last about 1 hour with the time step of 100 ps. When therunning is completed I check the diagram of temperature and pressure and theyare ok and stable. Now I don’t know whether the time of running (about 1 hour)is correct or it should be longer than an hour.


Thank you, Mohammad.