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