turn off terms for both amoeba and hippo

examples/amoeba/in.water_dimer.amoeba

@@ -21,7 +21,7 @@ read_data       data.water_dimer.amoeba fix amtype NULL "Tinker Types"
 
 # force field
 
-pair_style      amoeba
+pair_style      amoeba include angle
 pair_coeff      * * amoeba_water.prm amoeba_water.key
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
@@ -35,10 +35,10 @@ thermo_style    custom step temp epair ebond eangle edihed eimp &
 
 # zero step run
 
-#run             0
+run             0
 
 # dynamics
 
-thermo          1
+#thermo          1
-fix             1 all nve
+#fix             1 all nve
-run             100
+#run             100

examples/amoeba/in.water_dimer.hippo

@@ -21,7 +21,7 @@ read_data       data.water_dimer.hippo fix amtype NULL "Tinker Types"
 
 # force field
 
-pair_style      hippo
+pair_style      hippo include angle
 pair_coeff      * * hippo_water.prm hippo_water.key
 
 special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
@@ -35,10 +35,10 @@ thermo_style    custom step temp epair ebond eangle edihed eimp &
 
 # zero step run
 
-#run             0
+run             0
 
 # dynamics
 
-thermo          1
+#thermo          1
-fix             1 all nve
+#fix             1 all nve
-run             100
+#run             100

src/AMOEBA/amoeba_multipole.cpp

@@ -812,6 +812,7 @@ void PairAmoeba::multipole_kspace()
     f[i][2] -= h3;
   }
   empole += 0.5*e;
+  //printf("mpole_force %g %g %g \n", f[0][0], f[0][1], f[0][2]);
   
   // augment the permanent multipole virial contributions
 

src/AMOEBA/angle_amoeba.cpp

@@ -697,9 +697,11 @@ void AngleAmoeba::coeff(int narg, char **arg)
 
 void AngleAmoeba::init_style()
 {
-  // check if PairAmoeba disabled angle or Urey-Bradley terms
+  // check if PairAmoeba or PairHippo disabled angle or Urey-Bradley terms
 
-  Pair *pair = force->pair_match("amoeba",1,0);
+  Pair *pair = NULL;
+  pair = force->pair_match("amoeba",1,0);
+  if (!pair) pair = force->pair_match("hippo",1,0);
 
   if (!pair) enable_angle = enable_urey = 1;
   else {

src/AMOEBA/fix_amoeba_bitorsion.cpp

@@ -185,9 +185,11 @@ void FixAmoebaBiTorsion::init()
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 
-  // check if PairAmoeba disabled bitorsion terms
+  // check if PairAmoeba or PairHippo disabled bitorsion terms
 
-  Pair *pair = force->pair_match("amoeba",1,0);
+  Pair *pair = NULL;
+  pair = force->pair_match("amoeba",1,0);
+  if (!pair) pair = force->pair_match("hippo",1,0);
 
   if (!pair) disable = 0;
   else {

src/AMOEBA/fix_amoeba_pitorsion.cpp

@@ -151,9 +151,11 @@ void FixAmoebaPiTorsion::init()
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 
-  // check if PairAmoeba disabled pitorsion terms
+  // check if PairAmoeba or PairHippo disabled pitorsion terms
 
-  Pair *pair = force->pair_match("amoeba",1,0);
+  Pair *pair = NULL;
+  pair = force->pair_match("amoeba",1,0);
+  if (!pair) pair = force->pair_match("hippo",1,0);
 
   if (!pair) disable = 0;
   else {

src/AMOEBA/improper_amoeba.cpp

@@ -276,21 +276,24 @@ void ImproperAmoeba::coeff(int narg, char **arg)
 
 void ImproperAmoeba::init_style()
 {
-  Pair *pair = force->pair_match("amoeba",1,0);
+  // check if PairAmoeba disabled improper terms
+
+  Pair *pair = NULL;
+  pair = force->pair_match("amoeba",1,0);
   if (!pair) pair = force->pair_match("hippo",1,0);
-  if (!pair) error->all(FLERR,"Improper amoeba could not find pair amoega");
+  if (!pair) error->all(FLERR,"Improper amoeba could not find pair amoeba/hippo");
-  
+
+  int tmp;
+  int flag = *((int *) pair->extract("improper_flag",tmp));
+  disable = flag ? 0 : 1;
+
+  // also extract opbend params
+
   int dim;
   opbend_cubic = *(double *) pair->extract("opbend_cubic",dim);
   opbend_quartic = *(double *) pair->extract("opbend_quartic",dim);
   opbend_pentic = *(double *) pair->extract("opbend_pentic",dim);
   opbend_sextic = *(double *) pair->extract("opbend_sextic",dim);
-
-  // check if PairAmoeba disabled improper terms
-
-  int tmp;
-  int flag = *((int *) pair->extract("improper_flag",tmp));
-  disable = flag ? 0 : 1;
 }
 
 /* ----------------------------------------------------------------------

src/CLASS2/bond_class2.cpp

@@ -161,9 +161,11 @@ void BondClass2::coeff(int narg, char **arg)
 
 void BondClass2::init_style()
 {
-  // check if PairAmoeba disabled bond terms
+  // check if PairAmoeba or PairHippo disabled bond terms
 
-  Pair *pair = force->pair_match("amoeba",1,0);
+  Pair *pair = NULL;
+  pair = force->pair_match("amoeba",1,0);
+  if (!pair) pair = force->pair_match("hippo",1,0);
 
   if (!pair) disable = 0;
   else {

src/EXTRA-MOLECULE/dihedral_fourier.cpp

@@ -333,9 +333,11 @@ void DihedralFourier::coeff(int narg, char **arg)
 
 void DihedralFourier::init_style()
 {
-  // check if PairAmoeba disabled dihedral terms
+  // check if PairAmoeba or PairHippo disabled dihedral terms
 
-  Pair *pair = force->pair_match("amoeba",1,0);
+  Pair *pair = NULL;
+  pair = force->pair_match("amoeba",1,0);
+  if (!pair) pair = force->pair_match("hippo",1,0);
 
   if (!pair) disable = 0;
   else {

tools/tinker/tinker2lmp.py

@@ -860,12 +860,13 @@ for i,one in enumerate(alist):
     # IMPORTANT subtlety
     # flip order of 3 atoms in alist if the angle
     #   matches Angle Bending section of PRM file in reverse order
+    #   no need to flip if c1 = c3
     # necessary b/c BondAngle coeffs will be generated with r1,r2 params
     #   from Bond Stretching section of PRM file
     # since in general r1 != r2, the LAMMPS AngleAmoeba class requires
     #   the 3 atoms in the angle be in the order that matches r1 and r2
     
-    if (c3,c2,c1) in adict:
+    if c1 != c3 and (c3,c2,c1) in adict:
       m,params = adict[(c3,c2,c1)]
       alist[i] = (atom3,atom2,atom1)