On Fri, Apr 26, 2013 at 6:16 PM, 라지브간디 wrote:
> Dear gmx,
>
>
> I am having a trouble in setting the virtual site on CO molecule.
>
>
> When I use V-site for CO, it end up with energy minimization error as
> follows:
>
>
>
>
> steepest Descents:
>Tolerance (Fmax) = 1.0e+03
>Number
Dear gmx,
I am having a trouble in setting the virtual site on CO molecule.
When I use V-site for CO, it end up with energy minimization error as follows:
steepest Descents:
Tolerance (Fmax) = 1.0e+03
Number of steps=5
Step=0, Dmax= 1.0e-02 nm, Epot= -3.8
2 matches
Mail list logo
