Atom typing for force fields is not done through the internal type
translation. For fidelity, it is done by the force field code itself.
I haven't had time to look at code changes, but I suspect there have been
GAFF patches since 2.3.2.
Geoff
On Wednesday, October 22, 2014, David van der Spoel
On 22 okt 2014, at 15:21, Geoffrey Hutchison wrote:
>> I am using the developer version in my programs, I have to use that, please
>> help me understand why the developer version of openbabel has problem to
>> match cc and cd atom types.
>
> The difference is that I noticed v2.3.2 was still
> I am using the developer version in my programs, I have to use that, please
> help me understand why the developer version of openbabel has problem to
> match cc and cd atom types.
The difference is that I noticed v2.3.2 was still using the Ghemical force
field as the default, which isn't a
Hi All,
I used obenergy command from two different version of openbabel on the same
molecule, but I got two different output. The atom type is different.
The molecule is 4-methyloxazole. I once used the developer version and once
openbabel-2.3.2. Please have a look at the results presented bel
