you might check into what the openFF group is doing and see if they have
any tools, there models tend to be Amber-compatible in terms of functional
form.
On Thu, Sep 19, 2024 at 2:51 PM Jones De Andrade via AMBER <
amber.ambermd.org> wrote:
> Hi Dr. Case, thanks for the answer.
>
> > You could, of course, define new atom types. But I don't know of any
> > automated way to do this. Others on the list may have more
> > information.
>
> That is what I'm interested in (sorry if I was not clear in the previous
> email), define new atoms types, in some cases for different elements.
>
> I kinda remember that old VDW parameters were adjusted to fit density
> and vaporization enthalpies from MC simulations, but I'm not quite sure
> if it would still be an up-to-date method, neither if someone has ever
> automatized this or any other approach (I thought that ForceBalance
> would be able to try to parametrize those too: am I wrong?)
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Sep 19 2024 - 12:00:02 PDT
