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

[Tommi Hassinen]

Hello Tim,

and sorry for the late answer. I have not had time to look at the problem 
yet, I only briefly looked at tripos-5.2 original paper. I tried to find 
there what the 1,4 scaling factor should be, but I didn't find it so far.

Do you know what the scaling factor should be in tripos-5.2?

Regards,

 	Tommi


On Fri, 23 Feb 2007, Tim Vandermeersch wrote:

> 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