| version 1.26 | version 1.27 |
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| BigReal kqq = kq_i * p_j->charge; | BigReal kqq = kq_i * p_j->charge; |
| | |
| FEP( | FEP( |
| | const BigReal lambda_1 = lambda_table_i[2*p_j->partition]; |
| | const BigReal lambda_2 = lambda_table_i[2*p_j->partition+1]; |
| const BigReal lambda_vdw_1 = lambda_vdw_table_i[2*p_j->partition]; | const BigReal lambda_vdw_1 = lambda_vdw_table_i[2*p_j->partition]; |
| const BigReal lambda_vdw_2 = lambda_vdw_table_i[2*p_j->partition+1]; | const BigReal lambda_vdw_2 = lambda_vdw_table_i[2*p_j->partition+1]; |
| const BigReal lambda_elec_1 = lambda_elec_table_i[2*p_j->partition]; | const BigReal lambda_elec_1 = lambda_elec_table_i[2*p_j->partition]; |
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| ) | ) |
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| FEP( | FEP( |
| fullElectEnergy -= lambda_elec_1 * slow_val; | // PME is not scaled, so we use "lambda", not lambda_elec |
| fullElectEnergy_s -= lambda_elec_2 * slow_val; | fullElectEnergy -= lambda_1 * slow_val; |
| | fullElectEnergy_s -= lambda_2 * slow_val; |
| ) | ) |
| ) // ENERGY | ) // ENERGY |
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| |
| BigReal fullforce_r = slow_dir LAM(* lambda_pair); | BigReal fullforce_r = slow_dir LAM(* lambda_pair); |
| ) | ) |
| FEP ( | FEP ( |
| | // PME is not scaled, so we use "lambda", not lambda_elec |
| register BigReal slow_dir = (diffa * slow_d + slow_c) * diffa + slow_b; | register BigReal slow_dir = (diffa * slow_d + slow_c) * diffa + slow_b; |
| BigReal fullforce_r = lambda_elec_1 * slow_dir; | BigReal fullforce_r = lambda_1 * slow_dir; |
| | |
| FAST( NOSHORT( | FAST( NOSHORT( |
| const BigReal switchmul2 = (r2 > switchdist2)? \ | const BigReal switchmul2 = (r2 > switchdist2)? \ |