> HO 0.0000 0.0000 same as ho
>
> Note that atom type HO has zero LJ parameters.
>
I found an article which gives the parameter for H that bond with N or O.
When I use these parameters my problem solved. In parm99.dat there is no LJ
parameters for some of the atoms. I look at the article referred, there are
no LJ parameter for these atoms also. You can change these for HO atom type
sigma = 1.06 epsilon 0.03. (J. Comp. Chem Freindorf v.26 2005 p.1270).
Thank you very much for your time saving suggestions.
seckin
>
>
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Received on Thu May 09 2013 - 04:30:02 PDT
