VMD-L Mailing List

From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Wed Apr 01 2015 - 16:34:32 CDT

Chaya,

Not currently. This is something that I've recently been considering as a mechanism to facilitate more transferable parameters, but there is nothing in place to make this work.

Regards,
Christopher Mayne

On Apr 1, 2015, at 3:57 PM, Chaya Stern wrote:

> Hello,
>
> I'm optimizing the bonds, angles and dihedrals for two molecules. There is some overlap of atom types so is there a way to optimize the parameters such that the bond length or angles that are the same between these two molecules are constrained to be equal? In other words, can I optimized two molecules together?
>
> Thank you,
> Chaya
>
> --
> Chaya D Stern
> Memorial Sloan Kettering Cancer Center
> Tri-Institutional Chemical Biology Program