On Sun, Mar 24, 2013 at 3:10 PM, Noel O'Boyle wrote:
> (ccing to list)
>
> Great. Regarding why Al is different is that the atomtyper uses the
> information from atomtyp.txt. For aluminium, the implicit valence is
> set to 3:
> "IMPVAL [#13] 3 # generic Al"
>
> No value is se
On 2013-03-14 13:57, Geoffrey Hutchison wrote:
>> Is there a RESP module in OB? I have code that does this rather well,
>> the only thing that does not work exactly as it should is symmetry
>> detection (to find atoms that should have the same charge because of
>> symmetry).
>
> There is not a RESP
