Hi,
Below some suggestions
On Thu, Jan 23, 2020 at 3:52 PM wrote:
> Dear collegues,
>
> I am trying to write an energy function for my molecule that will imitate
> the results of the amber energy function. For this reason, I calculated
> all energy terms for my molecule (printed all terms for th
Dear collegues,
I am trying to write an energy function for my molecule that will imitate
the results of the amber energy function. For this reason, I calculated
all energy terms for my molecule (printed all terms for the 0-th step in
energy minimization).
However, I find a problem in the very fir
