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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://bioinformatics.org/pipermail/ghemical-devel/attachments/20070223/8af04a8a/attachment.html