Dear LAMMPS members, I applied a harmonic spring to a molecule in the Colvars module, I am curious whether the potential energy of a molecule is affected when it is subjected to this external spring force, that is, whether the potential energy of the molecule is the interaction potential energy with other molecules and the effect of the spring force on its work？In this case, does the potential energy output by LAMMPS, such as the “pe/atom” output by “dump” or the “pe” value output by “thermo”, include the influence of spring force on work done?
From the doc page of fix colvars:
The fix_modify energy option is supported by this fix to add the energy change from the biasing force added by Colvars to the global potential energy of the system as part of thermodynamic output. The default setting for this fix is fix_modify energy no.
1 Like