Re: [AMBER] How to define reaction coordinate in Umbrella sampeling

From: Sindrila Dutta banik <sindrila.duttabanik.yahoo.com>
Date: Sat, 29 Jun 2013 03:35:46 +0800 (SGT)

thanks for the reply.


So I have to use sander command to run the umbrella sampling. Is my input correct for combination of distance?



________________________________
 From: Jason Swails <jason.swails.gmail.com>
To: Sindrila Dutta banik <sindrila.duttabanik.yahoo.com>; AMBER MailingList <amber.ambermd.org>
Sent: Friday, 28 June 2013 6:36 PM
Subject: Re: [AMBER] How to define reaction coordinate in Umbrella sampeling
 



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 - 13:00:03 PDT
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