Re: [AMBER] Serious problem at specific time point

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Thu, 11 Nov 2010 13:35:27 -0800

> I updated AMBER 11 with the latest bug-fixed version. Now I'm trying to
> restart my simulation from the timestep which shows wrong results.

If this is the bug Tom Cheatham wrote about, you just need to
fix and rerun ptraj to merge trajectories properly, not rerun
any simulations.

If you did want to rerun a simulation, you'd want to do it from
the restrt file from a previous simulation - as you discovered
you cannot use mdcrd to generate restrt unless you want to
equilibrate and start a new simulation.


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Received on Thu Nov 11 2010 - 14:00:04 PST
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