10.1. How to launch from the command prompt¶
It is possible to start by specifying various options from the command prompt.
Specify the input file name and processing contents in the option.
The processing contents that can be specified are as follows.
| Execution of MOPAC | -mopac1, -mopac2, -mopac3
These correspond to the three MOPAC binaries selected in Tools ‣ Preferences menu .
|
| Molecular Surface Area & Volume | -molsv |
| Aspect Ratio | -aspect |
| Adjust All Bond Lengths | -adjust |
| To all atoms | -hadd |
| Delete All Hydrogens | -hdel |
| Quick Optimization | -clean |
| By GAMESS (RESP) (only for one molecule) | -resp |
| Solvate/Build Cell (the first argument is ignored) | -pack (file name of 1st molecule type):(number of 1st molecule type):(file name of 2nd molecule type):(number of 2nd molecule type) … (density [g/cm^3]) |
| Calculation of LAMMPS (Local Job) | -lammps (type of forcefield) (preset name od setting file name of the 1st job):(preset name od setting file name of the 2nd job) … (parralel number) |
| Change file type and save | -o output_file_extension |
| Save as specified file name | -outfile output_file_name |
Use case:
“C:\winmos10\winmostar.exe” “C:\winmos10\samples\dbt.dat” -s -mopac1 “C:\winmos10\winmostar.exe” “C:\winmos10\samples\dbt.dat” -s -molsv 1 2.0 0.02 “C:\winmos10\winmostar.exe” “C:\winmos10\samples\dbt.dat” -s -o pdb “C:\winmos10\winmostar.exe” “C:\winmos10\samples\dbt.dat” -s -adjust -hadd -clean -o gjf “C:\winmos10\winmostar.exe” “C:\winmos10\samples\ch4.mol2” -s -pack ch4.mol2:100:ethanol_am1.mol2:2 0.6 -outfile ch4_100_etoh_2.mol2 “C:\winmos10\winmostar.exe” “C:\winmos10\samples\ch4_100_etoh_2.mol2” -s -lammps “Dreiding” “Minimize (fast):NVT (fast):NPT (fast)” 2
Specify input file at first argument.
When -s is specified, Winmostar ends automatically after processing, so you can write DOS BAT file and run MOPAC etc. continuously. See Sampleswmjobs.bat for reference.
Commands starting with “-” except “-s” are executed in the order specified.
If you want to run Gaussian and GAMESS sequentially, use instead.