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tsoc
openmm
Commits
2053e2dd
"vscode:/vscode.git/clone" did not exist on "e962bb4e1572edee925eee525101d59751729587"
Commit
2053e2dd
authored
May 06, 2010
by
Mark Friedrichs
Browse files
Previous mod was a mistake -- the factor 1/(4*pi*eps0) does not belong in the tau term
parent
5196c351
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platforms/reference/src/gbsa/CpuGBVI.cpp
platforms/reference/src/gbsa/CpuGBVI.cpp
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platforms/reference/src/gbsa/CpuGBVI.cpp
View file @
2053e2dd
...
...
@@ -521,7 +521,7 @@ partialCharges[atomJ]*Sgb( t )/deltaR[ReferenceForce::RIndex];
energy
+=
two
*
partialChargeI
*
atomIEnergy
;
}
energy
*=
preFactor
;
energy
-=
138.935485
*
cavityEnergy
;
energy
-=
cavityEnergy
;
#if( GBVIDebug == 1 )
(
void
)
fprintf
(
logFile
,
"ElectricConstant=%.4e Tau=%.4e e=%.5e eOut=%.5e
\n
"
,
preFactor
,
gbviParameters
->
getTau
(),
energy
,
gbviParameters
->
getTau
()
*
energy
);
...
...
@@ -743,7 +743,7 @@ if( atomI == 0 ){
// partial of cavity term wrt Born radius
RealOpenMM
ratio
=
(
atomicRadii
[
atomI
]
/
bornRadii
[
atomI
]);
bornForces
[
atomI
]
+=
(
stupidFactor
*
138.935485
*
gammaParameters
[
atomI
]
*
ratio
*
ratio
*
ratio
)
/
bornRadii
[
atomI
];
bornForces
[
atomI
]
+=
(
stupidFactor
*
gammaParameters
[
atomI
]
*
ratio
*
ratio
*
ratio
)
/
bornRadii
[
atomI
];
RealOpenMM
b2
=
bornRadii
[
atomI
]
*
bornRadii
[
atomI
];
bornForces
[
atomI
]
*=
oneThird
*
b2
*
b2
;
...
...
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