Re: amber-developers: Extra Points Calculation

From: Volodymyr Babin <>
Date: Mon, 10 Nov 2008 20:27:03 -0500 (EST)

>> - 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

Received on Fri Dec 05 2008 - 14:19:30 PST
Custom Search