Compute potential energy of a pair style not used in integration of equation of motion

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1

Dear Lammps Users,

In my work, I need to run MD according to one Hamiltonian, and sample the average energy according to a different Hamiltonian. In other words, I need to compute the potential energy of a pair style that was NOT used in the integration of motion. I'm wondering whether there is a simple way to achieve this.

Thanks,

Feng

2

Dear Lammps Users,

In my work, I need to run MD according to one Hamiltonian, and sample
the average energy according to a different Hamiltonian. In other words,
I need to compute the potential energy of a pair style that was NOT used
in the integration of motion. I'm wondering whether there is a simple
way to achieve this.

please check out the rerun command: http://lammps.sandia.gov/doc/rerun.html

axel.

3

Checkout the rerun command which can do exactly that :slight_smile:

Anders

4

Sounds like you might be doing free energy perturbation, in which case, it makes sense to also check out the USER-FEP package.