diff --git a/dmff/generators/classical.py b/dmff/generators/classical.py index 2ae0c3eb9..2c4c35d5b 100644 --- a/dmff/generators/classical.py +++ b/dmff/generators/classical.py @@ -1,6 +1,6 @@ from collections import defaultdict from typing import Dict -from copy import deepcopy +import warnings import numpy as np import jax.numpy as jnp @@ -755,7 +755,7 @@ def addVsiteFunc(pos, params): self.top_mat[query2[0], nnode] += 1 self.top_mat[query2[1], nnode] -= 1 else: - raise DMFFException( + warnings.warn( f"No BCC parameter for bond between Atom{beginAtomIdx} and Atom{endAtomIdx}" ) else: @@ -1191,4 +1191,4 @@ def getJaxPotential(self): return self._jaxPotential -dmff.api.jaxGenerators["LennardJonesForce"] = LennardJonesGenerator \ No newline at end of file +dmff.api.jaxGenerators["LennardJonesForce"] = LennardJonesGenerator