On Wed, Oct 17, 2012 at 09:36:40PM +0200, David van der Spoel wrote:
>
> How can I contribute a feature to extract the G2 etc. Energies?
There is a patch tracker [1], you can post it there I think that
is the most appropriate. We are in process to migrate to Git, so
after that also git format-pat
On 17 okt 2012, at 21:30, Chris Morley wrote:
> On 17/10/2012 14:46, David van der Spoel wrote:
>> On 2012-10-17 15:15, David van der Spoel wrote:
>>> Hi,
>>>
>>> I've done some G2 calculations on small molecules using Gaussian, and
>>> each of these files contains 7 calculations. Babel crashe
On 17/10/2012 14:46, David van der Spoel wrote:
> On 2012-10-17 15:15, David van der Spoel wrote:
>> Hi,
>>
>> I've done some G2 calculations on small molecules using Gaussian, and
>> each of these files contains 7 calculations. Babel crashes when trying
>> to read this:
>>
>> % curl http://folding
On 2012-10-17 15:15, David van der Spoel wrote:
> Hi,
>
> I've done some G2 calculations on small molecules using Gaussian, and
> each of these files contains 7 calculations. Babel crashes when trying
> to read this:
>
> % curl http://folding.bmc.uu.se/222-trichloroethanol-g2.log >
> 222-trichloroe
Hi,
I've done some G2 calculations on small molecules using Gaussian, and
each of these files contains 7 calculations. Babel crashes when trying
to read this:
% curl http://folding.bmc.uu.se/222-trichloroethanol-g2.log >
222-trichloroethanol-g2.log
% babel -ig09 222-trichloroethanol-g2.log -o
