Hi Tim,
Thanks for all the insights that you share with me in your last email.
It has been of great help.
On 02.07.2012 21:58, Tim Vandermeersch wrote:
> This is in accordance with what I said above. However if you really
> want to improve performance a better approach would be to implement
> cu
> See test/mmff94validate.cpp and the comments at the top. The easiest
> to grab is:
>
> MMFF94_dative.mol2
> MMFF94_opti.log
Okay I will definitely have a look at that one. Thanks.
>
> surprising. I'll be curious what you find. (You can also use
> obminimize on _dative.mol2 as well if yo
Hi,
On Mon, Jul 2, 2012 at 10:09 PM, ovalerio wrote:
>
>> See test/mmff94validate.cpp and the comments at the top. The easiest
>> to grab is:
>>
>> MMFF94_dative.mol2
>> MMFF94_opti.log
>
>
> Okay I will definitely have a look at that one. Thanks.
>
>>
>> surprising. I'll be curious what
> I found two slightly different datasets: MMFF94_dative.mol2 and
> MMFF94_hypervalent.mol2 . Which one of them is the one I should be
> using?
> …
See test/mmff94validate.cpp and the comments at the top. The easiest to grab is:
MMFF94_dative.mol2
MMFF94_opti.log
> tool(I am using OPro
Hi list,
Good evening to all of you. Once again I need to ask you about
something related to the forcefields and in particular MMFF94.
I looked at the validation for the MMFF94 OpenBabel implementation that
Tim uploaded at
http://home.scarlet.be/timvdm/MMFF94_validation_output.gz
I found the
