[phenixbb] elbow, how to get partial charges in mol2 output file?

Florian Nachon mailinglist at nachon.net
Wed Aug 6 00:43:43 PDT 2014


On 5 août 2014, at 19:48, Florian Nachon <mailinglist at nachon.net> wrote:

> In my configuration, partial charges were surprisingly not present despite the --opt flag.
> But, I was using PHENIX version dev-1539.
> Apparently, this bug was solved sometimes in between this earlier version and the last nightly :)


And for information, the bug is also present in the latest official 1.9 release (version 1692).


Florian

--
La chance ne sourit qu'aux esprits bien préparés. Louis Pasteur



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