VMD-L Mailing List

From: fatehi_at_eng.uk.ac.ir
Date: Tue Oct 03 2017 - 13:08:44 CDT

Dear VMD community

I do a 30ns NpT simulation for Toluene . The total energy, average
temperature, volume and average pressure are all oscillating in a
reasonable way and their average values are indeed the targets. but ,
the RMSD curve vs time shows a continuous increased pattern. I need
the simulation results after equilibrium state. On the other hand, I think
30ns is long enough for the system to reach equilibrium. Is this an
indication of somethin wrong with the simulation? what might be the
reason?

Best Regards!