[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).


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

More information about the phenixbb mailing list