Re: [AMBER] Issue with solvateOct for a large system

From: David Case <>
Date: Wed, 25 Jan 2017 14:10:12 -0500

On Wed, Jan 25, 2017, wrote:
> I just discovered an issue with the tleap command solvateOct. I tried to
> solvate a rather large system with about 2400 residues in a 10 Angstrom
> water box. On visual inspection I realized that parts of the molecule are
> located outside of the cell, as well as a few ions, used to neutralize the
> system.

Can you provide the input pdb file used here? Or (perhaps) a PDB ID
that is large enough to illustrate the problem?


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Received on Wed Jan 25 2017 - 11:30:02 PST
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