[phenixbb] elbow, how to get partial charges in mol2 output file?
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).
La chance ne sourit qu'aux esprits bien préparés. Louis Pasteur
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