[ghemical-devel] new force field parameters added for testing in libghemical

[Tommi Hassinen]

Hi,

I just added to libghemical CVS a first set of force field parameters that
I have been developing. If you still wish to use the old parameters
(tripos) I tagged them WITH_TRIPOS_FF in libghemical CVS.

The new parameter set contains atomtypes for elements H, C, N, O, F, P, S,
Cl (at least). They seem to produce pretty reasonable geometries, at least
for the example files at bin/examples and few others that I have tested
so far. I still need to calculate a lot more data, and many parameters
still are in fact default parameters due to this lack of data.

But anyway, if you find any "strange" or even suspicuous results with the
new parameter set, please just drop me a mail and describe the molecule or
class of compounds that seem to have problems; that would be very valuable
information to me.

Regards,

	Tommi