On Fri, Oct 14, 2011 at 6:27 PM, Adrian Roitberg <roitberg.qtp.ufl.edu>wrote:
> 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
>
Just to amend this a little bit -- the flag is "-ref", but the idea is the
same. The manual describes the different flags and what each means.
HTH,
Jason
>
>
> 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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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Fri Oct 14 2011 - 16:30:04 PDT
