Dear Amber users,
I will be most thankful for any help in the following: I would like to
run a minimization while constraining a dihedral angle using LBFG.
Therefore, I would kindly like to know whether it is possible and if so
how to make the .in file . My input file is the following,
All atom minimization
&cntrl
imin=1,
ntmin=3,
maxcyc=90000, ncyc=10,
ntb=1,
igb=0,
cut=10.0,
ntr=0,
nmropt=0,
/
&lmod
xmin_method="LBFGS"
/
Thanks a lot
Arik
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Received on Wed May 25 2011 - 12:00:03 PDT
