Hi,
I have now implemented the extraction of G2/3/4 energies from Gaussian
files, e.g.
% babel -ig98 water-g3.log.gz -oinchi
DHf(0K) = -56.778415 kcal/mol.
DHf(298.15K) = -59.838414 kcal/mol.
InChI=1S/H2O/h1H2
1 molecule converted
11 audit log messages
Now my question is what to do with the result?
So far I've used:
OBPairData (set attribute and value)
OBMol.SetData(PairData)
since each calculation yields at least two values (Delta H_form at 0K
and 298.15K) this seemed to be the most flexible way. Then
OBPairData obpd = OBMol.GetData("DHf(0K)") would get the appropriate
data struct from a molecule. Is this a suitable way?
Cheers,
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
[email protected] http://folding.bmc.uu.se
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