AMBER Archive (2002)

Subject: Re: syntax

From: David A. Case (case_at_scripps.edu)
Date: Wed Oct 16 2002 - 13:57:44 CDT

On Wed, Oct 16, 2002, Ioana Cozmuta wrote:
>
> I am trying to include in the sander input file a "for-to" cycle and I
> tried different syntaxes (unix shell syntax -bourne or cshell-, fortran,
> c..). What I want to do is vary the value of the cutoff over a range and
> perform a single point energy calculation for each of these. Is it
> possible to do this directly in an input file in sander or should that be
> done via a separate shell.

A separate shell is necessary...sander has no internal control syntax.
This is certainly on the "to-do" list, but don't hold your breath....

.dac 

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