AMBER: nmropt =1 AND ntr=1 in pmemd

From: Christoph Brockmann <brockmann.fmp-berlin.de>
Date: Tue, 14 Jun 2005 11:33:39 +0200

Dear mailing list,

I try to run amber8 pmemd with both nmr AND positional restraints.
However, it seems impossible to get pmemd to read both types of restraints.

If I give the group information after the redirects (in a sander7 fashion)

%<


LISTIN=SOLVRUN1_c.restraints



LISTOUT=SOLVRUN1_c.violations


    DISANG=test.rst
    Positional
restraints

100



FIND


    SD * *
*

SEARCH


    RES 1
10

END



END



STOP


%<

I get:

%<
  5. REFERENCE ATOM COORDINATES




    ----- READING GROUP 1; TITLE:
LISTIN=SOLVRUN1_c.restraints


     rfree: Error decoding variable 1 3 from:
LISTOUT=SOLVRUN1_c.violations
%<

If I give the Group BEFORE the redirects the group information is read
and understood but the redirects themselves are not found anymore
resulting in absolutely NO nmr-restraints. Is there a way to solve this
problem?

Christoph



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Received on Tue Jun 14 2005 - 10:53:00 PDT
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