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tsoc
openmm
Commits
b4fd8519
Commit
b4fd8519
authored
Mar 25, 2011
by
Mark Friedrichs
Browse files
Fix for particles w/o multipole axis (e.g. ions)
parent
adb5374a
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plugins/amoeba/openmmapi/include/openmm/AmoebaMultipoleForce.h
...ns/amoeba/openmmapi/include/openmm/AmoebaMultipoleForce.h
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plugins/amoeba/openmmapi/include/openmm/AmoebaMultipoleForce.h
View file @
b4fd8519
...
@@ -63,7 +63,7 @@ public:
...
@@ -63,7 +63,7 @@ public:
PME
=
1
PME
=
1
};
};
enum
MultipoleAxisTypes
{
ZThenX
=
0
,
Bisector
=
1
,
ZBisect
=
2
,
ThreeFold
=
3
,
ZOnly
=
4
,
LastAxisTypeIndex
=
5
};
enum
MultipoleAxisTypes
{
ZThenX
=
0
,
Bisector
=
1
,
ZBisect
=
2
,
ThreeFold
=
3
,
ZOnly
=
4
,
NoAxisType
=
5
,
LastAxisTypeIndex
=
6
};
// Algorithm used to converge mutual induced dipoles:
// Algorithm used to converge mutual induced dipoles:
// SOR: successive-over-relaxation
// SOR: successive-over-relaxation
...
...
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