Re: [AMBER] Serious problem at specific time point

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Wed, 10 Nov 2010 15:48:47 -0800

Is this all one trajectory, or did you restart it around the time
of the discontinuity? Did you merge any mdcrd files manually?
Are there any '***'s in your coordinates?
Do the energies spike at the same time?

The picture looks like an atom or atoms got skipped so the bonding
got messed up.


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Received on Wed Nov 10 2010 - 16:00:03 PST
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