On Tue, Mar 21, 2006, renyanliang wrote:
>
> When I use anal to calculate the energy, there is something wrong in
> the out file. The error message is the following:
> -------------------
> number of non-bonded residue pairs = 109746
> DIHEDRAL ANGLE ERROR: 8227 22038 22029 22032 22047 49
> 0 0.0000 0.0000
This is saying that one of the dihedral angles (index number 49 in the list)
has a periodicity of 0, which is illegal. Since the other parameters are
zero as well, it is likely that something is not being read correctly. Can
you attach your prmtop file? Please repeat the error message, so that the
archives will have a connection between the problem and the file.
...thx...dac
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Received on Sun Mar 26 2006 - 06:10:19 PST
