Hello,
I'm using Amber to calculate the energy of benzene. In the output, there are
two parameters which are
'NPHIH=24' and 'NPHIA=6'. Does it mean that the total number of dihedral
angles in benzene is 30?
However, the program in our group for internal use shows that the total
number of dihedral angles in
benzene is 24. I counted manually and think 24 should be correct. (for every
C-C bond there are 4 dihedral
angles). So, could you help me on this problem? Also, could you tell me
which source files in Amber
generate the dihedral angles and assign the parameters? Thank you very much.
Harry . ucf.chem
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Received on Sun Jun 29 2008 - 06:07:10 PDT
