water box

From: Amit Paliwal (paliwal_at_jhu.edu)
Date: Tue Mar 30 2004 - 06:03:30 CST

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.

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