Hi,
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. Anyhow what is the best way to design such a
run?
Thanks,
Ioana
Received on Wed Oct 16 2002 - 11:14:54 PDT
