Welcome to MolTwister’s documentation!
- About MolTwister
- How to cite MolTwister
- How to install MolTwister
- Tutorials
- Using the help system
- Creating a water molecule PDB
- Creating liquid water
- Creating a MolTwister script
- Creating a MolTwister Python script
- Water simulation, thermalization, RDF, MSD, VACF, and VDOS
- Introduction
- Create a water molecule
- Assigning force field parameters
- Clear all contents
- Investigate the force field
- Create liquid water
- Set up an appropriate periodic boundary condition (PBC)
- Perform energy optimization
- Perform molecular dynamics simulation
- Plot temperature as function of simulation time
- Calculate and plot a pair correlation function
- Calculate and plot mean square displacement
- Calculate and plot velocity auto correlation function
- Calculate and plot vibrational density of states
- Implement new command
- List of commands
- cd
- lsm
- ll
- load
- genbonds
- list
- autoscale
- del
- copy
- add
- var
- varlist
- mod
- set
- get
- sel
- measure
- calculate
- com
- densitymap
- densityprofile
- dihedraldistr
- dihedraldistrcom
- dipmom
- dipmomperturbcharge
- dipmomperturbzpos
- dipmomperturbzposexchange
- dipmomprofile
- distprobabilitycom
- energybetween
- energyoftranslation
- fft
- forcebetween
- hbondcount
- loading
- msd
- paircorrelation
- potenergymap
- qbal
- vacf
- vdos
- volumefromdensity
- gauss9
- lammps
- hoomdblue
- mmol
- dcd
- mtpython
- moldyn