On Thu, Jan 24, 2008, Junmei Wang wrote:
> It is a good idea to write out the optimized structure in pdb format when
> the output format is -gout or divout or charge method is bcc or mul or cm1
> or cm2. I would like to call it divcon.pdb and mopac.pdb.
Sounds like a good idea.
> But if the starting geometry is really bad, I suspect AM1 or PM3
> optimization always produces sound structure.
Of course, users should be encouraged to examine the optimized structures to
make sure that they make sense.
>
> In AMBER10, the newly introduced program, acdoctor can help users to detect
> lots of input problem. For this particular case, acdoctor finds that there
> are more than one unit (since HD is isolated from the other atoms) and
> prints out an error message.
We need to update the examples and tutorials to get people to know about
acdoctor. Otherwise, it is likely to be unused.
...thx...dave
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Received on Sun Jan 27 2008 - 06:07:24 PST
