Hi all,
I’m currently running into the need to change a default bond length on the fly, one that is regulated by shake (essentially I need to switch the position the atom is held at between two distinct states). I tried just using a second bond_coeff command between runs to change the bond parameters, but got out NaNs in the energies and general bad results.
The only other way I can think to possibly do what I want involves a complicated destruction of the existing bond and re-formation of a new one, and I was wondering if there was a less painful/involved way to manage this.
Thanks,
Thomas Allen
Makri Group
UIUC