On Nov 13, 2012, at 7:07 AM, David van der Spoel wrote:
> Soon. I'm also including ESP points with new class based on OBGrid, but
> for this I need to find out how to add an instance of OBGrid to a molecule.
If you take a look at src/formats/gausscubeformat.cpp or
src/formats/opendxformat.cpp
On 2012-11-13 12:15, Chris Morley wrote:
> On 12/11/2012 17:50, David van der Spoel wrote:
>> 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 kc
On 12/11/2012 17:50, David van der Spoel wrote:
> 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
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 res
