Dear LAMMPS users,
I want to performing the NVT MD simulations with the UFF parameters. In the case of bond length calculations, I need to include the bond order corrections according to the Rappe et al 1992. May any one suggest me, how to include this type of corrections in input file. Thanks in advance.
Thank you
B.Satyanarayana, Ph. D
Molecular modeling lab
JNCASR
Bangalore
Dear LAMMPS users,
I want to performing the NVT MD
simulations with the UFF parameters. In the case of bond length
calculations, I need to include the bond order corrections according to the
Rappe et al 1992. May any one suggest me, how to include this type of
corrections in input file. Thanks in advance.
There are some bond order potentials available in the MANYBODY
package, but i don't know if any is compatible with UFF. all features
that are available in LAMMPS are documented in the Manual, please help
yourself to a copy and have a look. for the rest, you have to revert
to launching your favorite text editor and write the suitable code
yourself.
axel.