bcossins
bcossins
That might be one of the reasons to wrap it. Cos it is so complex to work it out. You could parameterise any of the bits of your system outside...
Might be able to come up with a default one soon. Will come back on that. On Sun, Sep 29, 2024, 16:20 Lester Hedges ***@***.***> wrote: > I agree with...
Not sure about that but there is a fast charge aware NNP which makes it easier as things run faster On Sun, Sep 29, 2024, 16:43 Lester Hedges ***@***.***> wrote:...
Its not in the std amber ffs but is freely available from the linked repo and widely used. It requires a modified tip4p too I think. On Sun, Sep 29,...
I dont think this one is going to change cos its not in the core of amber. There are lots of DEShaw and other varients around though all useful for...
Yes, there are quite a lot of modified amber ffs that would be useful to use. They all exist as datasets being handed between academics tbh A way to add...