[phenixbb] elbow question
nwmoriarty at lbl.gov
Thu Jun 2 11:57:59 PDT 2011
There is a bug that adds the hydrogen. I corrected it and generated
the attached file. The bug fix will be in a future nightly build very
soon. Note that the hydrogens are not on the phosphates because eLBOW
assumes a neutral pH. If you want them, I can provide a restraints
file including them.
On Thu, Jun 2, 2011 at 7:32 AM, wtempel <wtempel at gmail.com> wrote:
> Dear colleagues,
> am I alone in thinking that in my example phenix.elbow gave me more
> than what I was asking for, specifically atom H11 attached to sulfur?
> Is it added by elbow, or does it originate from the "--chem=tpp"
> Best regards,
> Wolfram Tempel
> command line: phenix.elbow --chem=tpp --mogul
> phenix version: 1.7.1-743
> phenixbb mailing list
> phenixbb at phenix-online.org
Nigel W. Moriarty
Building 64R0246B, Physical Biosciences Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709 Email : NWMoriarty at LBL.gov
Fax : 510-486-5909 Web : CCI.LBL.gov
-------------- next part --------------
A non-text attachment was scrubbed...
Size: 16395 bytes
Desc: not available
More information about the phenixbb