| version 1.1089 | version 1.1090 |
|---|
| |
| } | } |
| #endif // OPENATOM_VERSION | #endif // OPENATOM_VERSION |
| | |
| | if (simParameters->qmForcesOn){ |
| | |
| | #ifdef MEM_OPT_VERSION |
| | NAMD_die("QM forces are not supported in memory-optimized builds."); |
| | #endif |
| | |
| | molecule->set_qm_replaceAll(simParameters->qmReplaceAll); |
| | |
| | if (simParameters->qmParamPDBDefined) |
| | molecule->prepare_qm(simParameters->qmParamPDB, |
| | parameters, configList); |
| | else if (pdbFilename) |
| | molecule->prepare_qm(pdbFilename, |
| | parameters, configList); |
| | else |
| | molecule->prepare_qm(configList->find("coordinates")->data, |
| | parameters, configList); |
| | |
| | } |
| | |
| | |
| if (simParameters->LJcorrection) { | if (simParameters->LJcorrection) { |
| molecule->compute_LJcorrection(); | molecule->compute_LJcorrection(); |
| } | } |