Hi Michal,
Ouch, it looks like I have somehow forgotten about this. I’ll have a look next
week and get back to you.
Cheers,
p.
> On 10 Aug 2018, at 19:20, Michal Krompiec wrote:
>
> Hi Paolo,
> Has anything changed (re adding new atom types to UFF or MMFF) since then?
> Best,
> Michal
>
>>
Hi Paolo,
Has anything changed (re adding new atom types to UFF or MMFF) since then?
Best,
Michal
On Tue, 5 Nov 2013 at 06:56, Paolo Tosco wrote:
> Hi both,
>
> now I realize that yesterday I replied to Michal and not to the list;
> sorry about that. Adding the option to force an atom type
Hello,
Is Se defined in UFF and/or MMFF94? Apparently, molecules with
selenophene moieties don't optimize in RDKit, and a warning appears in
the log: UFFTYPER: Unrecognized atom type: Se2+2
Is it possible to define/modify the force field by hand? (for example,
use the parametrs of S for Se)
Hi both,
now I realize that yesterday I replied to Michal and not to the list; sorry
about that. Adding the option to force an atom type replacement wouldn't be too
much work, but would not be ideal because in cause of selenium you would get,
for instance, the same VdW radius and equilibrium
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