On Thu, Oct 14, 2010, Nitu Bansal wrote:
> Reading force field modification type file (frcmod)
> Reading title:
> Force field modifcations for united atom heme, plus flexible water
> WARNING: expected Improper Torsion PK>0 (0.000000)
> Here is the Improper Torsion line in question:
> X CC CC X 0 0.000 180.000 2.000
> WARNING: expected Improper Torsion PK>0 (0.000000)
> Here is the Improper Torsion line in question:
> X CB NO X 0 0.000 180.000 2.000
> WARNING: expected Improper Torsion PK>0 (0.000000)
> Here is the Improper Torsion line in question:
> X CB NP X 0 0.000 180.000 2.000
> WARNING: expected Improper Torsion PK>0 (0.000000)
> Here is the Improper Torsion line in question:
> X CB CC X 0 0.000 180.000 2.000
These are just informational messages...leap is asking if you really want an
improper torsion with zero force constant. In this case, you do.
...dac
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Received on Thu Oct 14 2010 - 05:00:03 PDT
