Dear Amber Users;
As a test case in using NMR restraints I tried to apply an dihedral restraint on a small molecule. Unfortunately I get the following error:
At line 943 of file _nmrcal.f
Fortran runtime error: Cannot match namelist object name #
Has anyone seen this before? If so, how did you work around it?
My input files are below;
Thanks;
-Sergio
MD heating from 0 to 300K with restraints on the solute
&cntrl
irest=1,
ntx=5,
imin = 0,
ntpr = 1000,
ntwx = 1000,
ntwe = 1000,
ntwr = 1000,
nstlim =1000000,
dt = 0.001,
ntb = 0,
cut = 15,
ntc = 2,
igb=5,
ntf = 2,
ntt = 3,
gamma_ln=50,
ig=23847,
temp0 = 300.0,
nmropt=1,
/
&wt
type='END',
/
DISANG=test.disang
*************************************
test.disang:
# Title
&rst
iat= 10, 12, 13, 14, r1=-30.0, r2=-10.0, r3=10.0, r4=30.0,
/
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Received on Wed Mar 02 2011 - 16:30:03 PST
