[AMBER] restraints file

From: Massimiliano Porrini <M.Porrini.ed.ac.uk>
Date: Tue, 21 Jun 2011 16:51:51 +0100

Dear all,

I am trying to put a harmonic restraint potential between the backbone oxygens
centres of mass of two monomers (each made up of 51 residues).

When I run sander I get the following error on the standard output:


PGFIO-F-225/namelist read/unit=33/lexical error-- unknown token type.
 File name = restraints.dat formatted, sequential access record = 7
 In source file _nmrcal.f, at line number 955


The restraints.dat file is attached and it contains also some
chirality restraints.

I have been trying to spot the error, but in vain.
It would be great if you might help to find the syntax errors I have
done in writing it
(as the error message speaks about "lexical error").

Besides, If I remove the part related to the center of masses (the one
at the top)
sander works fine.

Many thanks in advance.

All the best,
M


--
Dr Massimiliano Porrini
Institute for Condensed Matter and Complex Systems
School of Physics & Astronomy
The University of Edinburgh
James Clerk Maxwell Building
The King's Buildings
Mayfield Road
Edinburgh EH9 3JZ
Tel +44-(0)131-650-5229
E-mails : M.Porrini.ed.ac.uk
             mozz76.gmail.com
             maxp.iesl.forth.gr



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Received on Tue Jun 21 2011 - 09:00:04 PDT
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