From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Thu Oct 14 2010 - 09:04:49 CDT
2010/10/14 Wendy González <locuswendy_at_gmail.com>:
> Dear NAMD users:
> I have a MD simulation of 2040000 steps and I would like to restart it from
> step 700000 applying some constraints. How can I do it?
well, ideally by restarting from a restart. you did write out and saved
periodic restarts like it is common good practice, or didn't you?
> I tried to give as initial coordinate the step 700000 (see below) but it did
> not work. Should I add other parameter?
please explain _how_ it "did not work"?
it is impossible to give advice without knowing what
has happened and what you did exactly.
> structure ionized.psf
> coordinates step_700000.pdb
> binvelocities DM_5ns.restart.vel
> extendedSystem DM_5ns.restart.xsc
-- Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://sites.google.com/site/akohlmey/ Institute for Computational Molecular Science Temple University, Philadelphia PA, USA.
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