Hello everyone!
I am using AMBER11 and trying to restraint the distance of the Mg2+ (in the
residue 361) and the N1 atom (in the residue 362) during the minimization.
the input file is:
initial minimisation
&cntrl
imin = 1,
maxcyc = 80000,
ncyc = 40000,
ntb = 1,
ntr = 0,
cut = 10.0,
nmropt = 1,
/
&wt type='END' /
LISTOUT=POUT
DISANG=RST
and the RST file is:
&rst
restraint = "distance( :361.MG :362.N1)"
&end
But when I check the output structure, the distance which is supposed to be
fixed, actually changed. Did I do something wrong or not successfully define
the restraint?
the part of the output file is:
FINAL RESULTS
NSTEP ENERGY RMS GMAX NAME NUMBER
50573 -1.7210E+05 6.6024E-03 3.6550E-01 O 10450
BOND = 12476.7063 ANGLE = 1252.4266 DIHED =
3454.6525
VDWAALS = 28824.6341 EEL = -226238.3125 HBOND =
0.0000
1-4 VDW = 1240.0958 1-4 EEL = 6892.2751 RESTRAINT =
0.0000
NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000
===============================================================================
------------------------------------------------------------------------------
Final Restraint Analysis for coords: min2.rst
Restraints, deviations, and energy contributions: pencut = 0.10
------------------------------------------------------------------------------
First atom Last atom curr. value target deviation penalty
------------------------------------------------------------------------------
------------------------------------------------------------------------------
Could anybody give me some suggestions? Many thanks!
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Received on Fri Sep 17 2010 - 00:00:13 PDT
