Re: [AMBER] solvent MD - poor equilibration

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Mon, 17 May 2010 13:54:51 -0700

> Actually I sent all the analysis graphs(.png) and a picture of
> protein-ligand complex picture.

I may have overlooked these, sorry.

> Density is pretty stable around 0.94

It looks kind of spiky to me, not sure what to make of it.
If anything it's trending down at the end.

Two things to try to investigate could be

  - try with rectangular box
  - try the same protocol (oct box) with a standard residue
    to convince yourself it's something about your setup if
    this is the case

Bill

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Received on Mon May 17 2010 - 14:00:04 PDT
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