Dear lammps-users,
I would like to do some energy minimization with
prescribed positions (degrees of freedom) for certain atoms.
it seems that there are only two ways to do it:
1) minimize energy via general MD run with viscous (dissipative) forces and a
fix setforce
2) implement a fix, similar to fix drag, which would provide relatively large energy
to minimization routines so that these atoms end up in the prescribed place.
Before coding, is there something already implemented I might overlook that provides
this functionality?
Thank you in advance,
Best regards,
Denis Davydov