Re: [AMBER] Problem regarding Same coordinate for two atoms

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Sun, 23 Jan 2011 19:29:27 -0800

> Yes, I tried to do the same. I minimize my protein complex at different
> different steepest descent method steps (like 500, 1000, 1500 , 2000, 2500
> steps ) but in all cases, when I proceed to the heating step, I got stuck
> with the same SHAKE error showing overlap of coordinates for two atoms.

It is possible that the mdin for warming is the culprit here,
if warming is too fast.


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Received on Sun Jan 23 2011 - 20:00:04 PST
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