From 0a0f70d30b9d19357a561a132c9c32b97b61644c Mon Sep 17 00:00:00 2001
From: WangXinyan940 <wangxy940930@gmail.com>
Date: Tue, 5 Jul 2022 08:23:13 +0800
Subject: [PATCH 1/2] fix(tests): Add attribute to choose improper order

---
 tests/data/impr1.xml | 2 +-
 tests/data/wild1.xml | 2 +-
 tests/data/wild2.xml | 2 +-
 3 files changed, 3 insertions(+), 3 deletions(-)

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 @@
             <Bond atomName1="N1" atomName2="N4"/>
         </Residue>
     </Residues>
-    <PeriodicTorsionForce>
+    <PeriodicTorsionForce ordering="amber">
         <Improper type1="n1" type2="n2" type3="n3" type4="n4" periodicity1="1" phase1="0.0" k1="2.092"/>
     </PeriodicTorsionForce>
 </ForceField>
\ 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 @@
             <Bond atomName1="N3" atomName2="N4"/>
         </Residue>
     </Residues>
-    <PeriodicTorsionForce>
+    <PeriodicTorsionForce ordering="amber">
         <Proper type1="" type2="n2" type3="n3" type4="" periodicity1="1" phase1="0.0" k1="2.092" periodicity2="2" phase2="0.0" k2="2.092" periodicity3="3" phase3="0.0" k3="2.092" periodicity4="4" phase4="0.0" k4="2.092"/>
     </PeriodicTorsionForce>
 </ForceField>
\ 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 @@
             <Bond atomName1="N1" atomName2="N4"/>
         </Residue>
     </Residues>
-    <PeriodicTorsionForce>
+    <PeriodicTorsionForce ordering="amber">
         <Improper type1="n1" type2="" type3="" type4="n4" periodicity1="1" phase1="0.0" k1="2.092"/>
     </PeriodicTorsionForce>
 </ForceField>
\ No newline at end of file

From e75620e829a4fc1a8004f2ce68adf05b223f896b Mon Sep 17 00:00:00 2001
From: WangXinyan940 <wangxy940930@gmail.com>
Date: Tue, 5 Jul 2022 10:46:51 +0800
Subject: [PATCH 2/2] fix(classical): remove double check of cutoff distance in
 potential function.

---
 dmff/classical/inter.py | 2 --
 1 file changed, 2 deletions(-)

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 = (