AMBER Archive (2009)
Subject: [AMBER] SANDER BOMB
From: PRADEEP VENKATARAMAN (pvtulane_at_gmail.com)
I am trying to do a NPT simulation on 300 methane molecules in 25 X 25 X 25
So initial density is 0.768 g/cc which is closer to actual density of
Since there is no solvent, the volume is expected to increase very rapidly.
But despite using such a high value pressure relaxation time, I encounter
NSTEP = 72500 TIME(PS) = 245.000 TEMP(K) = 299.82 PRESS =
check COM velocity, temp: 0.009243 0.06(Removed)
Please help me understand the cause of this problem.