On Jun 28, 2013, at 3:42 AM, Sindrila Dutta banik <sindrila.duttabanik.yahoo.com> wrote:
> Dear all,
>
> I want to umbrella sampling for which I want to consider difference of distances as a reaction coordinate. For this I use the following input:
>
> &rst
> iat=12230,12245,12219,12245
> r1=-10.0, r2=-0.5, r3=-0.5, r4=10.0,
> rk2=1000, rk3=1000,
> &end
>
> Is it correct? It seems like a torsion angle restrain input. Shall I have to mention "rstwt" ? If yes then how; actually I use first "rstwt=-1.0,1.0," but it gives the following error.
>
> At line 1007 of file nmr_calls.f90 (unit = 33, file = 'dis50')
> Fortran runtime error: Cannot match namelist object name rstwt
Generalized distance restraints are only supported in sander.
Hope this helps,
Jason
--
Jason Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Fri Jun 28 2013 - 06:30:03 PDT
