diff --git a/jaxreaxff/driver.py b/jaxreaxff/driver.py index 81cbe8e..45b31cd 100755 --- a/jaxreaxff/driver.py +++ b/jaxreaxff/driver.py @@ -123,6 +123,10 @@ def main(): help='R|"all" or "best"\n' + '"all": save all of the trained force fields\n' + '"best": save only the best force field') + parser.add_argument('--bonded_cutoff', metavar='cutoff', + type=float, + default=5.0, + help='Cutoff distance for bonded interactions (in Angstrom).') parser.add_argument('--cutoff2', metavar='cutoff', type=float, default=0.001, @@ -231,7 +235,7 @@ def main(): max_num_clusters=args.max_num_clusters, num_threads=num_threads, chunksize=4, - close_cutoff=5.0, far_cutoff=10.0) + close_cutoff=args.bonded_cutoff, far_cutoff=10.0) for i in range(len(center_sizes)): for k in center_sizes[i].keys(): if k in DYNAMIC_INTERACTION_KEYS: @@ -253,7 +257,7 @@ def main(): force_field = move_dataclass(force_field, jnp) batched_allocate = reaxff_interaction_list_generator(force_field, - close_cutoff = 5.0, + close_cutoff = args.bonded_cutoff, far_cutoff = 10.0, use_hbond=True)