[phenixbb] elbow, how to get partial charges in mol2 output file?
mailinglist at nachon.net
Tue Aug 5 10:48:37 PDT 2014
On 5 août 2014, at 18:15, Nigel Moriarty <nwmoriarty at LBL.GOV> wrote:
> You need to actually calculate the partial charges. Currently that can only be done by using the --opt flag to run the RM1/AM1 semi-empirical QM method. Add this flag to your eLBOW job and the partial charges will be included in the output files.
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 :)
You helped me to figure out that this behavior was not normal, thank you :)
La chance ne sourit qu'aux esprits bien préparés. Louis Pasteur
More information about the phenixbb