Please attach all of your input files (your MDIN file as well as your DISANG
file).
rfree is a method that is called when reading group inputs (it's a
"free-format" parser of sorts). It's gotten to the point where it expects a
string then a decimal value, but based on the information you've given us I
can't tell why that is. That is, this is failing while reading the MDIN
file (illegal syntax somewhere), not in reading the DISANG file.
All the best,
Jason
On Mon, Aug 1, 2011 at 5:57 PM, Kamali Sripathi <ksripath.umich.edu> wrote:
> Dear AMBER users,
>
> I have a question about using NMR restraints during minimization in
> AMBER10/11. I want to restrain certain hydrogen bonds during minimization,
> and I'd like to use the nmropt=1 flag. I have a DISANG file:
>
> *&wt type = 'END', &end
>
> &rst
> iresid=1, iat = 2,37, atnam(1)='N6', atnam(2)='N3',
> r1=0.0, r2=2.7, r3=3.2, r4=16.0, rk2=50.0, rk3=100.0,
> &end
>
> &rst
> iat=0,
> &end*
>
> However, I keep getting the same error message at the end of my first stage
> of minimization. I've tried to change the position of the DISANG variable
> at
> the end of my mdin file, and also change the syntax of the DISANG file, but
> neither of these strategies has helped:
> *
> ----- READING GROUP 1; TITLE:
> *************************************************************************
>
> rfree: Error decoding variable 1 3 from:
> *****************************
>
> this indicates that your input contains
>
> incorrect information
>
> field 1 was supposed to
>
> have a (1=character, 2=integer, 3=decimal) value
>
> *I've seen this error pop up multiple times on the AMBER mailing list, but
> I
> believe that most of these errors were not setting nmropt equal to 1. I
> know
> that I've done that in my mdin file, so I'm still unsure as to what the
> problem is.
>
> Any help would be greatly appreciated. Thank you all in advance
> --
> Kamali Sripathi
> Graduate Student, Medicinal Chemistry
> Walter Laboratory
> 930 North University
> Ann Arbor, MI, 48109
> ksripath.umich.edu
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Mon Aug 01 2011 - 21:00:04 PDT
