Dear AMBER users,
I have a question about using NMR restraints during minimization in
AMBER10/11. I want to restrain certain hydrogen bonds during minimization,
and I'd like to use the nmropt=1 flag. I have a DISANG file:
*&wt type = 'END', &end
&rst
iresid=1, iat = 2,37, atnam(1)='N6', atnam(2)='N3',
r1=0.0, r2=2.7, r3=3.2, r4=16.0, rk2=50.0, rk3=100.0,
&end
&rst
iat=0,
&end*
However, I keep getting the same error message at the end of my first stage
of minimization. I've tried to change the position of the DISANG variable at
the end of my mdin file, and also change the syntax of the DISANG file, but
neither of these strategies has helped:
*
----- READING GROUP 1; TITLE:
*************************************************************************
rfree: Error decoding variable 1 3 from:
*****************************
this indicates that your input contains
incorrect information
field 1 was supposed to
have a (1=character, 2=integer, 3=decimal) value
*I've seen this error pop up multiple times on the AMBER mailing list, but I
believe that most of these errors were not setting nmropt equal to 1. I know
that I've done that in my mdin file, so I'm still unsure as to what the
problem is.
Any help would be greatly appreciated. Thank you all in advance
--
Kamali Sripathi
Graduate Student, Medicinal Chemistry
Walter Laboratory
930 North University
Ann Arbor, MI, 48109
ksripath.umich.edu
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Received on Mon Aug 01 2011 - 15:00:03 PDT
