On 12/21/2011 12:57 AM, Thomas Evangelidis wrote:
Mark, thanks for the prompt response!
I have done Normal Mode Analysis and have calculated partial
charges and the optimized geometry of a few compounds using
high-level QM calculations. Now I want to see (if possible) how
well G
Mark, thanks for the prompt response!
I have done Normal Mode Analysis and have calculated partial charges and
> the optimized geometry of a few compounds using high-level QM calculations.
> Now I want to see (if possible) how well GROMACS can reproduce the normal
> modes if I start from the same
On 20/12/11, Thomas Evangelidis wrote:
> Dear GROMACS users,
>
>
> I have done Normal Mode Analysis and have calculated partial charges and the
> optimized geometry of a few compounds using high-level QM calculations. Now I
> want to see (if possible) how well GROMACS can reproduce the norm
Dear GROMACS users,
I have done Normal Mode Analysis and have calculated partial charges and
the optimized geometry of a few compounds using high-level QM calculations.
Now I want to see (if possible) how well GROMACS can reproduce the normal
modes if I start from the same optimized geometry and
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