Comments from people who might know something about this are welcome...dac
----- Forwarded message from Tyler Luchko <tluchko.rci.rutgers.edu> -----
Date: Fri, 11 Dec 2009 14:11:34 -0500
From: Tyler Luchko <tluchko.rci.rutgers.edu>
Subject: restraint bug
I forgot to mention what I think is a bug with the new restraint syntax
(r0 and k0). Line 5092 of nmr.f
if (abs(r0) > zerner .and. abs(k0) > zerner ) then
should be
if ( abs(k0) > zerner ) then
or else you cannot restrain to zero. There are work-arounds; one could
set r0=zerner*10 (1e-6) or r0 = 360, in my case for the torsion
restraints. However, I thought I would just change the code but check
with you that I haven't missed some logic in the current form first.
Tyler
----- End forwarded message -----
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Received on Sat Dec 12 2009 - 13:30:04 PST
