diff --git a/dmff/classical/inter.py b/dmff/classical/inter.py index d7c16317f..66830c579 100644 --- a/dmff/classical/inter.py +++ b/dmff/classical/inter.py @@ -198,8 +198,6 @@ def get_rf_energy(dr_vec, chrgprod, box): if self.ifPBC: dr_vec = v_pbc_shift(dr_vec, box, jnp.linalg.inv(box)) dr_norm = jnp.linalg.norm(dr_vec, axis=1) - chrgprod = chrgprod[dr_norm <= self.r_cut] - dr_norm = dr_norm[dr_norm <= self.r_cut] dr_inv = 1.0 / dr_norm E = ( diff --git a/tests/data/impr1.xml b/tests/data/impr1.xml index 764169cee..b5e8eb409 100644 --- a/tests/data/impr1.xml +++ b/tests/data/impr1.xml @@ -16,7 +16,7 @@ - + \ No newline at end of file diff --git a/tests/data/wild1.xml b/tests/data/wild1.xml index 9fec5bfa3..d7dc7a122 100644 --- a/tests/data/wild1.xml +++ b/tests/data/wild1.xml @@ -16,7 +16,7 @@ - + \ No newline at end of file diff --git a/tests/data/wild2.xml b/tests/data/wild2.xml index 66f96e203..6dba0b040 100644 --- a/tests/data/wild2.xml +++ b/tests/data/wild2.xml @@ -16,7 +16,7 @@ - + \ No newline at end of file