Hi,
On Wed, Nov 22, 2017 at 8:04 PM, Thomas Evangelidis <tevang3.gmail.com> 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,
-Dan
--
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
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Received on Mon Nov 27 2017 - 08:30:05 PST
