Hi Everyone,
I am trying to use group inputs to restraint two sections of a
protein during a minimization. The output file states that two
groups with harmonic restraints are found and the correct number of
atoms is found for each group so I assumed that everything was
working fine. However, the output gives the restraint energy as
"restraint=0.0000" at every step, and this concerns me. Here is my
input file:
Minimization
&cntrl
imin = 1,
drms = 0.0001
ntmin = 1,
ncyc = 250,
maxcyc = 1000,
ntb = 0,
ntf = 1,
ntc = 1,
cut = 30,
ntr = 1,
igb = 2, saltcon= 0.1, rgbmax = 30, gbsa = 1,
ntpr = 1, ntwx = 100, ntwr = 100,
/
HOLD THE BINDING DOMAIN FIXED
10.0
RES 611 616
END
HOLD THE BINDING DOMAIN (2nd part) FIXED
10.0
RES 643 664
END
END
Can anyone comment on this? Thanks!
----------------------------------
Evan Kelly
ebkelly.ualberta.ca
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Received on Sun Aug 06 2006 - 06:07:11 PDT
