No, there is not a standard tool for doing this. However, I cobbled
together a Python script for doing it a while back (attached, no
warranty!). It is somewhat robust and flexible, but was really made to fit
my purpose at the time. If there is interest I might clean it up and put it
in AmberTools.
Regards,
Brian
On Fri, Nov 22, 2013 at 1:48 PM, Geoffrey Gray <gmgray2.mail.usf.edu> wrote:
> I am trying to run a single-point energy calculation using sqm in
> AmberTools13. Is there an easy way to convert to the required file format
> shown in the documentation (ex. page 199) when starting from a pdb? Thanks,
>
> Geoffrey
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> http://lists.ambermd.org/mailman/listinfo/amber
>
--
================================ Current Address =======================
Brian Radak : BioMaPS
Institute for Quantitative Biology
PhD candidate - York Research Group : Rutgers, The State
University of New Jersey
University of Minnesota - Twin Cities : Center for Integrative
Proteomics Room 308
Graduate Program in Chemical Physics : 174 Frelinghuysen Road,
Department of Chemistry : Piscataway, NJ
08854-8066
radak004.umn.edu :
radakb.biomaps.rutgers.edu
====================================================================
Sorry for the multiple e-mail addresses, just use the institute appropriate
address.
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Received on Fri Nov 22 2013 - 12:00:04 PST
