[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,

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

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