Hi all,
I am trying to generate a molecule with dummy charges distributed around it
- but I am getting some problems when I try to minimize it with amber12 :
Energy minimization:
maxcyc = 10000, ncyc = 10, ntmin = 1
dx0 = 0.01000, drms = 0.00010
EXTRA POINTS: nnb too small!
nnb,ntot = 22 60
the input file looks like this:
&cntrl
imin = 1,
maxcyc = 10000,
ntb = 0,
cut = 10.0
/
I have put all the dihedral angles to zero in the library file for the
molecule. I do not know how to fix this so any help is highly appreciated
Thanks
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Received on Sun Nov 30 2014 - 10:00:02 PST
