Re: [AMBER] cpptraj: partial charges missing from mol2 file

From: Daniel Roe <>
Date: Mon, 27 Nov 2017 11:29:34 -0500


On Wed, Nov 22, 2017 at 8:04 PM, Thomas Evangelidis <> wrote:
> Regardless of the charges, I have noticed some differences in the atom
> types (carboxyl) before and after writing the mol2 from the trajectory, as
> well as some valence issues. I will double check that I am not doing

Let me know if something seems off. If so, please send me off-list
some files so that I can try to reproduce the problem. Thanks,


Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
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Received on Mon Nov 27 2017 - 08:30:05 PST
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