autosolvate.generatetrajs.runQMMM
- autosolvate.generatetrajs.runQMMM(filename='water_solvated', spinmult=1, srun_use=False, stepsqmmmmin=250, stepsqmmmheat=1000, stepsqmmmnve=0, stepsqmmmnvt=10000, dryrun=False)[source]
Run QMMM minimization, heating and NVT trajectory run
- Parameters:
filename (str, Optional, default: ‘water_solvated’) – Filename prefix for .prmtop input file and .netcdf output file
spinmult (int, Required) – Spin multiplicity of system
srun_use (bool, Optional, default: False) – Run all commands with a srun prefix.
stepsqmmmmin (int, Optional, default: 250) – Number of QMMM minimization steps
stepsqmmmheat (int, Optional, default: 1000) – Number of QMMM heating steps
stepsqmmmnve (int, Optional, default: 0) – Number of QMMM NVE steps
stepsqmmmnvt (int, Optional, default: 10000) – Number of QMMM NVT trajectory steps
dryrun (bool, Optional, default: False) – Dry run mode: only generate the commands to run MD programs and save them into a file without executing the commands
- Returns:
Results stored in .netcdf files and log files
- Return type:
None