AMBER Archive (2005)

Subject: AMBER: nmropt =1 AND ntr=1 in pmemd

From: Christoph Brockmann (brockmann_at_fmp-berlin.de)
Date: Tue Jun 14 2005 - 04:33:39 CDT

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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