[ghemical-devel] 1,4-scaling in ghemical tripos-5.2 forcefield

[Tim Vandermeersch]

Hello,

First of all I would like to thank you (Tommi Hassinen) for your help with
the example programs to make libghemical perform batch energy calculations.

While validating the openbabel implementation of the ghemical
(tripos-5.2like) I noticed that not all 1,4 non-bonded interactions
are scaled? For
example the three interactions in a benzene ring between opposite atoms is
not scaled. But since there are other similar cases (cyclo-hexane, special
ring sytems with bridges, ...), I was not able to find a consistent rule
that could be applied.
Could anyone tell me more about the 1,4-scaling in ghemical or point me in
the right direction?

Thanks in advance,
Tim Vandermeersch
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