version 1.1088 | version 1.1089 |
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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; |