Ihosvany Camps
Ihosvany Camps
@isayev Thanks for the quick response! I continue getting errors. As I am beginning to play with ASE_ANI, I am not really sure if I will make use of D3...
Thanks @ghutchis I see. Is there a command to know which attributes are available for a parser? I would like to extract the following properties: heat of formation, total energy,...
Thank you very much @peastman and @mattwthompson for your answers. There are force fields like Universal force field ([UFF](https://open-babel.readthedocs.io/en/latest/Forcefields/uff.html)) and [Dreiding](https://pubs.acs.org/doi/10.1021/j100389a010) force field that have "generic" parameters. Of course that...
Thanks @moraisb for the suggestions.
@OkKakao the forces are calculated as: $\vec{F} = -\nabla U(x,y,z)$
@hanyecn , no.
@hanyecn thanks for the tips! I will try it.
Hi @cstein Thank you very much for your help. I figure out how to install/run Fragit: I added "#!/usr/bin/python" to files /usr/local/bin/fragit-conf and /usr/local/bin/fragit, when I run python, it returns...
Having the same issue here.
I check the configuration step, and realize that had some missing libraries, like `boost` and `RapidJSON`, for example. Everything if ok now at configuration step ([configuration.log](https://github.com/openbabel/openbabel/files/14922029/configuration.log)) Now, when running `make`,...