On Wed, Aug 24, 2011, vaibhav dixit wrote:
> In the meanwhile, I have used am1bcc in place of bcc, which has worked.
Can you be more explicit? Exactly where did you replace "bcc" with "am1bcc"?
Which one was amber10 and which amber11? What were the errors (e.g. in the
sqm.out file) for the run that failed?
> If yes, then is it reasonable to stick to the original geometry instead of
> trying to minimize.
The am1-bcc (i.e. the "-c bcc" flag to antechamber) charge model
is supposed to use an AM1 minimized geometry. In principle, you could modify
the sqm.in file (or use the -ek flag to antechamber) to avoid minimization,
but that would in effect be a different charge model. And, if you do have a
funny input geometry, it might lead to odd results.
....dac
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Received on Wed Aug 24 2011 - 08:30:03 PDT
