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
