In the beginning of NEB calculation, LAMMPS, by default, would perform damped dynamics minimization on the final image to drive it to an energy minimum.
But in some cases, in order to get more accurate intermediate states, I want to fix the configuration of final image, rather than sliding into a state with lower energy.
I guess I my need to change the code to achieve this, is there anyone could provide me some guidance? Thank you!
The neb doc page explains how to do this via fix setforce
and the partition command:
Conceptually, the non-NEB atoms provide a background force field for the NEB atoms. They can be allowed to move during the NEB minimiation procedure (which will typically induce different coordinates for non-NEB atoms in different replicas), or held fixed using other LAMMPS commands such as fix setforce. Note that the partition command can be used to invoke a command on a subset of the replicas, e.g. if you wish to hold NEB or non-NEB atoms fixed in only the end-point replicas.