From: Brian Bennion (brian_at_youkai.llnl.gov)
Date: Tue Mar 30 2004 - 12:36:30 CST
Hi Amit,
There is no specific max number in psfgen for atoms. What is happening is
that you are not renaming your segments, most likely.
I have had the same behaviour with my own water boxes. Make sure the
segment id gets incremented or changeds for each box you place.
for hints own how to do this look at the solvate plugin in vmd
regards
Brian
On Tue, 30 Mar 2004, Amit Paliwal wrote:
> Hi,
> I was attempting to make a bigger water box by just translating a
> smaller one around and get this error
> while making a psf file:
> ERROR: failed on residue TIP3 from pdb file
> duplicate residue key 3700
> .....
> I get this for some 3000 residues out of 13000 water residues....
> Is this a problem related to the max number of water residues that
> psfgen can handle.
> -Amit.
>
>
*****************************************************************
**Brian Bennion, Ph.D. **
**Computational and Systems Biology Division **
**Biology and Biotechnology Research Program **
**Lawrence Livermore National Laboratory **
**P.O. Box 808, L-448 bennion1_at_llnl.gov **
**7000 East Avenue phone: (925) 422-5722 **
**Livermore, CA 94550 fax: (925) 424-6605 **
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