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
--
==================================================================
David A. Case | e-mail: case_at_scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Wed Oct 16 2002 - 11:57:44 PDT
