| version 1.1032 | version 1.1033 |
|---|
| |
| params.ff[1] = r->f[Results::nbond]; | params.ff[1] = r->f[Results::nbond]; |
| params.numAtoms[0] = numAtoms; | params.numAtoms[0] = numAtoms; |
| params.numAtoms[1] = numAtoms; | params.numAtoms[1] = numAtoms; |
| | |
| | // DMK - Atom Separation (water vs. non-water) |
| | #if NAMD_SeparateWaters != 0 |
| | params.numWaterAtoms[0] = numWaterAtoms; |
| | params.numWaterAtoms[1] = numWaterAtoms; |
| | #endif |
| | |
| params.reduction = reductionData; | params.reduction = reductionData; |
| params.pressureProfileReduction = pressureProfileData; | params.pressureProfileReduction = pressureProfileData; |
| | |