AMBER Archive (2002)

Subject: Re: your mail

From: David A. Case (case_at_scripps.edu)
Date: Thu Nov 14 2002 - 10:00:48 CST

On Thu, Nov 14, 2002, Monica wrote:
>
> I a doing simulation of Drug-DNA in water on AMBER6 using only
> NOE distances as restraint .I followed tutorial of AMBER "NMR refinement
> in Explicit water solvent".Minimization was OK.but when I did initial
> equilibration.Water is blown. I am attaching f3ini_eq.pdb file with this
> mail.

I think you either forgot the attachment, or it may have been stripped off
by our (simple) anti-virus/spam filter. But saying "water is blown" makes
me suspect that it is just an imaging problem. Check out the image command
in ptraj, and see if that helps.

..good luck....dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
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