AMBER Archive (2003)

Subject: Re: Small organic molecules

From: David A. Case (case_at_scripps.edu)
Date: Tue Jan 07 2003 - 10:16:48 CST

On Tue, Jan 07, 2003, Dvira Segal wrote:
>
> min.in
> ------
> min (no shake, periodic) - just enough to relax for md
> &cntrl
> imin = 1, maxcyc = 500, nrun = 0, nsnb = 25,
> ntc = 1, ntf = 1, idiel = 1,
> scee = 2.0,
> &end
>
>
>
> I got the error message:
> -----------
> namelist read: variable not in namelist

What version of sander are you using? nrun and idiel are no longer legal
variables in sander 7 (not sure about sander 6).

When you get the "variable not in namelist" message, you just need to look
at your input variables, and match them up against the documentation, or
the list of variables in the "namelist /cntrl/" statement in mdread.f.

..good luck...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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