Hi Charles,
Thanks for the reply.
Instead of going through route of writing the force gradients and energy
computations, I think it would less bug-free if I just update the alignment
tensors of the RDC's at every step by using my in-house code. So the
pseudo-atoms would still be there but instead
Hello Santhosh--
>
> We want to implement a custom potential for an ensemble based simulation.
> While implementing the methods I have some questions and would want to
> clarify that.
>
> This is a long email and I apologize for the length but I tried my best to
> keep the questions clear.
>
