Hi all,
I have included a metal ion and from literature it seems that the dihedral
angle can disregarded so I set the in a frcmod-file
DIHEDRAL
CR-YA-CU-SM 3 0.75 0.0 3.
but is this a correct way to set it to zero? Any hints or comments
appreciated
thanks in advance
Best
Jorgen
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Received on Sat Jun 06 2009 - 01:08:38 PDT
