Skip to content

Commit 7dac1cb

Browse files
committed
add attr
1 parent cbd3890 commit 7dac1cb

File tree

1 file changed

+2
-0
lines changed

1 file changed

+2
-0
lines changed

dmff/generators/qeq.py

+2
Original file line numberDiff line numberDiff line change
@@ -131,6 +131,7 @@ def createPotential(
131131
r_cut = nonbondedCutoff.value_in_unit(unit.nanometer)
132132
else:
133133
r_cut = nonbondedCutoff
134+
self.r_cut = r_cut
134135

135136
if not isNoCut:
136137
cell = topdata.getPeriodicBoxVectors()
@@ -171,6 +172,7 @@ def createPotential(
171172
aidx = [a.index for a in r.atoms()]
172173
const_list.append(aidx)
173174
const_vals.append(sum(init_q[aidx]))
175+
self.n_const = len(const_vals)
174176

175177
has_aux = False
176178
if "has_aux" in kwargs:

0 commit comments

Comments
 (0)