Dear Nithin,
> CC-NB-ZNA-SH -2.82 0.00 2.0
> CR-NB-ZNA-SH -2.82 0.00 2.0
> SH-ZNA-SH-CT -0.03 0.00 2.0
You need to include the 'divisor' for the dihedral terms. In your case these
are all unique dihedrals (I.e. don't include degenerate systems such as
methyl groups) and so a value of 1 is fine. I.e.
CC-NB-ZNA-SH 1 -2.82 0.00 2.0
All the best
Ross
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|\oss Walker
| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
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Received on Wed Aug 02 2006 - 06:07:07 PDT
