> For now we are working around this by switching to another file
> format, as far as I can tell this only affects CML on the Mac. If
> there is interest I can enter a bug report (still SourceForce?)
Yes, please file a bug report.
--
On Thu, Apr 11, 2013 at 3:26 PM, Marcus D. Hanwell
wrote:
> On Tue, Apr 9, 2013 at 7:06 AM, Noel O'Boyle wrote:
>> On 9 April 2013 00:20, David van der Spoel wrote:
>>> On 2013-04-09 03:28, Marcus D. Hanwell wrote:
Hi,
We are using obabel to perform geometry optimizations etc on t
On Tue, Apr 9, 2013 at 7:06 AM, Noel O'Boyle wrote:
> On 9 April 2013 00:20, David van der Spoel wrote:
>> On 2013-04-09 03:28, Marcus D. Hanwell wrote:
>>> Hi,
>>>
>>> We are using obabel to perform geometry optimizations etc on the
>>> command line, and we are hitting a bug that seems to only p
-O ethanol.cml
On 9 April 2013 00:20, David van der Spoel wrote:
> On 2013-04-09 03:28, Marcus D. Hanwell wrote:
>> Hi,
>>
>> We are using obabel to perform geometry optimizations etc on the
>> command line, and we are hitting a bug that seems to only present
>> itself on the Mac. If the input an
Does it improve if you leave out the --log and if you use -O myfile.cml instead?
- Noel
On 8 April 2013 20:28, Marcus D. Hanwell wrote:
> Hi,
>
> We are using obabel to perform geometry optimizations etc on the
> command line, and we are hitting a bug that seems to only present
> itself on the M
On 2013-04-09 03:28, Marcus D. Hanwell wrote:
> Hi,
>
> We are using obabel to perform geometry optimizations etc on the
> command line, and we are hitting a bug that seems to only present
> itself on the Mac. If the input and output formats are the same then
> the operation fails, for example,
>
>
Hi,
We are using obabel to perform geometry optimizations etc on the
command line, and we are hitting a bug that seems to only present
itself on the Mac. If the input and output formats are the same then
the operation fails, for example,
obabel -icml -ocml --minimize --log --ff UFF
That is using
