AMBER Archive (2004)Subject: AMBER: units
From: Gustavo Pierdominici Sottile (gsottile_at_unq.edu.ar)
Date: Wed Aug 11 2004  10:03:38 CDT
Hi, I am trying to obtain parameters for a nonstandar aminoacid. For bond
stretching, I have already done an energy scan with Gaussian using different
values for the distance. With this ab initio energy plot I can calculate k.
The potential energy for bonds is : k (xx°)**2.
The question is: are the units of this k Kcal/A°**2?
are those for bending Kcal/rad**2?
This question is because when I try to obtain k for a bendind C1NC2 , the
result is 157 Kcal/rad**2 . This number is higher respect to other
similar bendings and this make me think I am doing something wrong.
pd : C1 is sp2, N is sp2, and C2 is sp3
Thanking in advance
Gustavo

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