[ViewVC] Diff of: OpenMD/branches/development/src/nonbonded/Electrostatic.cpp

Comparing branches/development/src/nonbonded/Electrostatic.cpp (file contents):
Revision 1759 by gezelter, Mon Jun 18 18:23:20 2012 UTC vs.
Revision 1760 by gezelter, Thu Jun 21 19:26:46 2012 UTC

#	Line 1049 \| Line 1049 \| namespace OpenMD {
1049		// indirect reaction field terms.
1050
1051		*(idat.vpair) += indirect_vpair;
1052	+	(*(idat.excludedPot))[ELECTROSTATIC_FAMILY] += epot;
1053		(*(idat.pot))[ELECTROSTATIC_FAMILY] += indirect_Pot;
1054		*(idat.f1) += indirect_dVdr;
1055
#	Line 1077 \| Line 1078 \| namespace OpenMD {
1078		chg1 += *(sdat.flucQ);
1079		// dVdFQ is really a force, so this is negative the derivative
1080		(sdat.dVdFQ) -= (sdat.flucQ) * data.hardness + data.electronegativity;
1081	+	cerr << "dVdFQ harmonic part = " << *(sdat.dVdFQ) << "\n";
1082		}
1083
1084		if (summationMethod_ == esm_REACTION_FIELD) {

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