I am sure you have an ntr=1 flag in your input file, min1.in
if so, then you MUST have a flag in the run line like
-refc file_restraint_to
On 10/14/11 6:24 PM, Yao Yao wrote:
> Hi,
>
> I just ran a very initial energy minimization on a regular protein using,
>
> sander -O -i min1.in -o min1.out -p protein.prmtop -c protein.inpcrd -r min1-out.rst
>
> it always gives error like,
>
> ============
> Unit 10 Error on OPEN: refc
> ============
>
> since this is the first step, and here -r .rst is an output file, I am confused.
> I am pretty sure my all 3 input files are all there and ok.
>
> Yao
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--
Dr. Adrian E. Roitberg
Professor
Quantum Theory Project, Department of Chemistry
University of Florida
roitberg.ufl.edu
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Received on Fri Oct 14 2011 - 15:30:04 PDT
