diff --git a/dmff/admp/pme.py b/dmff/admp/pme.py index 21ea5d3a1..14b9d4056 100755 --- a/dmff/admp/pme.py +++ b/dmff/admp/pme.py @@ -209,6 +209,7 @@ def get_energy( U_init=U_init * 10.0, steps_pol=self.steps_pol, ) # nm to angstrom + self.U_ind = U_ind # here we rely on Feynman-Hellman theorem, drop the term dV/dU*dU/dr ! # self.U_ind = jax.lax.stop_gradient(U_ind) energy = energy_fn(