I have to search for this all of the time myself. In fact, if I had to have
a main gripe about the organization of the manual, it's that the
description of restraints is split between the sections on umbrella
sampling and NMR/x-ray refinement.
Check in the AMBER12 manual, section 6.1.1 on p. 200, particularly the
"rstwt" namelist variable and how "generalized distance restraints" are
defined.
Regards,
Brian
P.S. To developers: Is there a simple way to make finding this a little
easier? Maybe insert some section links?
On Fri, Jun 21, 2013 at 3:46 AM, Sindrila Dutta banik <
sindrila.duttabanik.yahoo.com> wrote:
> Dear All,
>
> I want to do umbrella sampling for a keto enol tautomerism reaction. I
> want to define the reaction coordinate as the difference of two bond length
> (r1-r2). I could not understand how to define it. Please let me know.
>
> With regards
> Sindrila Dutta Banik
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> 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 Jun 21 2013 - 07:00:02 PDT
