On Wed, Jan 25, 2017, benedikt.diewald.fau.de 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?
...thanks...dac
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Received on Wed Jan 25 2017 - 11:30:02 PST
