Hello
I need to change vdW parameter for HO-
type atom in the system I'm studying since Gaussian can not deal with zero
vdW parameters in MM optimization calculations. I'm just wondering what
values I can use
for them? I used 0.0000 0.0001 and it works. Actually, if I choose a very
small value for epsilon the problem get fixed. I'm wondering if this
adjustment is admissible within Amber FF calculations?
Sincerely
*Morteza Chehel Amirani*
PhD Candidate
Department of Mechanical Engineering
University of Alberta
6-29 Mechanical Engineering Building
Edmonton, Alberta, T6G 2G3
http://www.ualberta.ca/~chehelam/
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Received on Fri Apr 19 2013 - 15:30:06 PDT
