AMBER Archive (2009)

Subject: RE: [AMBER] Error in binding energy (MM PBSA)

From: Ray Luo (ray.luo_at_uci.edu)
Date: Sat May 09 2009 - 20:39:05 CDT

Vikas,

Well if that's the case, you'll have to redo the explicit water simulation
then ...

All the best,
Ray

==========================================
Ray Luo, Ph.D.
Associate Professor
Dept Molecular Biology & Biochemistry
University of California, Irvine, CA 92697
USPS: PO Box 3900 Email: rluo_at_uci.edu
Phones: (949) 824-9528, 9562
Web: http://rayl0.bio.uci.edu/
==========================================

-----Original Message-----
From: amber-bounces_at_ambermd.org [mailto:amber-bounces_at_ambermd.org] On Behalf
Of Vikas Sharma
Sent: Saturday, May 09, 2009 12:19 AM
To: AMBER Mailing List
Subject: Re: [AMBER] Error in binding energy (MM PBSA)

Dear Ray Luo..

Thanks for the reply....

I checked the movie of my production runs and found that the bonds have
stretched towards the edge of the water box...

what should i do now?

thanks

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