From: lily jin (lily1907_at_yahoo.com)
Date: Thu Feb 23 2006 - 18:11:22 CST
I am a new user a NAMD. Here is my problem:
I tried to do only energy minimization with NAMD. So I let it do minimization for 500000 timesteps. Then I let it run 1 step (or 10 steps). I was done with this start run. Then I tried to test if I can restart from step 500000, but I keep having the problem of "Atom moving too fast; simulation has become unstable" in my restart run.
So I submit another job, where I let the minization go 500000 steps and then run 1000000 step. It run well. As it went to step 587000, I stopped it. After I made a restart file from step 587000. This time the restart run worked!
So how can I only do energy minimization with NAMD? How can I restart from the last step of minimization?
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