Dear Rafal,
the RDKit UFF implementation does not include an electrostatic term.
Best regards,
Paolo
On 11/18/16 08:58, Rafal Roszak wrote:
> Hi all,
>
> How can I get atomic partial charged used by UFF? In original paper is
> stated that "Partial charges are obtained using the recently
Hi all,
How can I get atomic partial charged used by UFF? In original paper is
stated that "Partial charges are obtained using the recently published
QEq charge equilibration scheme" as described in
http://pubs.acs.org/doi/pdf/10.1021/j100161a070. Is RDKit follow this
scheme?
Regards,
Rafał
2 matches
Mail list logo
