>> - max14 = 3*(nphih+nphia+ndper)
>> + max14 = 24*(nphih+nphia+ndper)
>
> etc.
>
> To follow up on Bob's question: is this aimed at fixing the problem
> Lachele
> reported with glycam extra-point stuff?
Yes, it is. As far as I understand, what Lachele reported was not
strictly a bug, but a small modification they had to do to amber7
codes to get their lone pairs things running.
> And, why allow both EP and LP?
Because this is how it was originally done. I think it is unneeded
since the LP ends up being a mere alias of EP, but this does not hurt
much.
Volodymyr
Received on Fri Dec 05 2008 - 14:19:30 PST
