Do you have SHAKE on for bonds with H? The H is supposed to fall
within the vdw of the O, and without SHAKE on, the H can stretch
beyond the O. That said, there are times when maybe an atom can
push into the O enough to touch the H and blow things up.
Bill
Morteza Chehel Amirani <chehelam.ualberta.ca> wrote:
> Hello
>
> I'm doing a MM optimization using Amber FF in Gaussian, but it fails. I
> have HO atoms in the system and as it's defined in Amber, vdW parameters
> for HO atom are zero. When I change the vdW parameters, the problem get
> fixed. I'm just wondering whether or not it's admissible to do so and if it
> is, what values for the vdW parameters I should consider?
>
> Sincerely
> *Morteza Chehel Amirani*
> PhD Candidate
> Department of Mechanical Engineering
> University of Alberta
> 6-29 Mechanical Engineering Building
> Edmonton, Alberta, T6G 2G3
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Received on Wed Apr 10 2013 - 17:00:03 PDT
