| version 1.1088 | version 1.1089 |
|---|
| |
| BigReal goNonnativeEnergy; | BigReal goNonnativeEnergy; |
| BigReal goTotalEnergy; | BigReal goTotalEnergy; |
| //fepb | //fepb |
| BigReal bondEnergy; //Moved here for FEP potential difference | BigReal bondedEnergyDiff_f; |
| BigReal angleEnergy; | |
| BigReal dihedralEnergy; | |
| BigReal improperEnergy; | |
| BigReal bondedEnergy_f; | |
| BigReal electEnergy_f; | BigReal electEnergy_f; |
| BigReal electEnergySlow_f; | BigReal electEnergySlow_f; |
| BigReal ljEnergy_f; | BigReal ljEnergy_f; |
| BigReal ljEnergy_f_left; // used by WCA repulsive, [s1,s2] | BigReal ljEnergy_f_left; // used by WCA repulsive, [s1,s2] |
| BigReal exp_dE_ByRT; | BigReal exp_dE_ByRT; |
| | BigReal dE; |
| BigReal net_dE; | BigReal net_dE; |
| BigReal dG; | BigReal dG; |
| int FepNo; | int FepNo; |