Save U_ind to pme_force

deepmodeling · Nov 22, 2023 · 7a7a7e8 · 7a7a7e8
1 parent d11ef9d
commit 7a7a7e8
Showing 1 changed file with 1 addition and 0 deletions.
diff --git 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(