[AMBER] Problem with triangular point in parameter file

From: Jorgen Simonsen <jorgen589.gmail.com>
Date: Sun, 30 Nov 2014 09:52:56 -0800

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
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