| # | Line 78 | Line 78 | namespace OpenMD { | |
|---|---|---|
| 78 | Vector3d EFfrc; | |
| 79 | Vector3d pos; | |
| 80 | RealType chrg; | |
| 81 | < | RealType pot, fieldPot, moment; |
| 81 | > | RealType pot, fieldPot; |
| 82 | RealType chrgToKcal = 23.0609; | |
| 83 | RealType debyeToKcal = 4.8018969509; | |
| 84 | bool isCharge; | |
| # | Line 92 | Line 92 | namespace OpenMD { | |
| 92 | isCharge = false; | |
| 93 | chrg = 0.0; | |
| 94 | ||
| 95 | + | atom->addElectricField(EF * chrgToKcal); |
| 96 | + | |
| 97 | FixedChargeAdapter fca = FixedChargeAdapter(atom->getAtomType()); | |
| 98 | if ( fca.isFixedCharge() ) { | |
| 99 | isCharge = true; | |
| # | Line 143 | Line 145 | namespace OpenMD { | |
| 145 | snap->setLongRangePotential(longRangePotential); | |
| 146 | } | |
| 147 | } | |
| 146 | – | |
| 148 | } | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |