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Title: A simple tutorial - i-PI documentation pages

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Domain: docs.ipi-code.org

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Skip to contenthttps://docs.ipi-code.org/tutorials.html#furo-main-content
i-PI documentation pageshttps://docs.ipi-code.org/index.html
i-PI documentation pages https://docs.ipi-code.org/index.html
Program Overviewhttps://docs.ipi-code.org/introduction.html
Getting startedhttps://docs.ipi-code.org/getting-started.html
Core featureshttps://docs.ipi-code.org/features.html
Internal units and conventionshttps://docs.ipi-code.org/units.html
Input fileshttps://docs.ipi-code.org/input-files.html
Input file tagshttps://docs.ipi-code.org/input-tags.html
Output fileshttps://docs.ipi-code.org/output-files.html
Output file tagshttps://docs.ipi-code.org/output-tags.html
Tools and python utilitieshttps://docs.ipi-code.org/python.html
Distributed executionhttps://docs.ipi-code.org/distributed.html
A simple tutorialhttps://docs.ipi-code.org/tutorials.html
Tutorials, recipes, and on-line resourceshttps://docs.ipi-code.org/onlinereso.html
Frequently asked questionshttps://docs.ipi-code.org/faq.html
Troubleshootinghttps://docs.ipi-code.org/troubleshooting.html
Contributinghttps://docs.ipi-code.org/contributing.html
Bibliographyhttps://docs.ipi-code.org/bibliography.html
Back to top https://docs.ipi-code.org/tutorials.html
https://docs.ipi-code.org/tutorials.html#a-simple-tutorial
SG78https://docs.ipi-code.org/bibliography.html#id1073
https://docs.ipi-code.org/tutorials.html#part-1-nvt-equilibration-run
Running the simulationhttps://docs.ipi-code.org/tutorials.html#run1
Built-in, fortran clienthttps://docs.ipi-code.org/getting-started.html#driver-x
https://docs.ipi-code.org/tutorials.html#creating-the-xml-input-file
simulationhttps://docs.ipi-code.org/input-tags.html#simulation
simulationhttps://docs.ipi-code.org/input-tags.html#simulation
input tagshttps://docs.ipi-code.org/input-tags.html
Input file format and structurehttps://docs.ipi-code.org/input-files.html#ifilestructure
troubleshooting sectionhttps://docs.ipi-code.org/troubleshooting.html
initializehttps://docs.ipi-code.org/input-tags.html#initialize
ensemblehttps://docs.ipi-code.org/input-tags.html#ensemble
motionhttps://docs.ipi-code.org/input-tags.html#motion
dynamicshttps://docs.ipi-code.org/input-tags.html#dynamics
forceshttps://docs.ipi-code.org/input-tags.html#forces
forcehttps://docs.ipi-code.org/input-tags.html#force
ffsockethttps://docs.ipi-code.org/input-tags.html#ffsocket
systemhttps://docs.ipi-code.org/input-tags.html#system
Output file tagshttps://docs.ipi-code.org/output-tags.html#outputs
https://docs.ipi-code.org/tutorials.html#initializing-the-configurations
initializehttps://docs.ipi-code.org/input-tags.html#initialize
systemhttps://docs.ipi-code.org/input-tags.html#system
SG78https://docs.ipi-code.org/bibliography.html#id1073
MM05https://docs.ipi-code.org/bibliography.html#id803
https://www.wwpdb.org/documentation/file-formathttps://www.wwpdb.org/documentation/file-format
filehttps://docs.ipi-code.org/input-tags.html#file
initializehttps://docs.ipi-code.org/input-tags.html#initialize
filehttps://docs.ipi-code.org/input-tags.html#file
Overriding default unitshttps://docs.ipi-code.org/input-files.html#inputunits
https://docs.ipi-code.org/tutorials.html#a-further-comment-on-the-cell-units-and-parameters
cellhttps://docs.ipi-code.org/input-tags.html#cell
cellhttps://docs.ipi-code.org/input-tags.html#cell
initializehttps://docs.ipi-code.org/input-tags.html#initialize
cellhttps://docs.ipi-code.org/input-tags.html#cell
velocitieshttps://docs.ipi-code.org/input-tags.html#velocities
initializehttps://docs.ipi-code.org/input-tags.html#initialize
https://docs.ipi-code.org/tutorials.html#generating-the-correct-dynamics
systemhttps://docs.ipi-code.org/input-tags.html#system
motionhttps://docs.ipi-code.org/input-tags.html#motion
dynamicshttps://docs.ipi-code.org/input-tags.html#dynamics
thermostathttps://docs.ipi-code.org/input-tags.html#thermostat
CPMM10https://docs.ipi-code.org/bibliography.html#id200
ensemblehttps://docs.ipi-code.org/input-tags.html#ensemble
https://docs.ipi-code.org/tutorials.html#defining-the-forces
systemhttps://docs.ipi-code.org/input-tags.html#system
forceshttps://docs.ipi-code.org/input-tags.html#forces
https://docs.ipi-code.org/tutorials.html#creating-the-server-socket
ffsockethttps://docs.ipi-code.org/input-tags.html#ffsocket
ffsockethttps://docs.ipi-code.org/input-tags.html#ffsocket
ffsockethttps://docs.ipi-code.org/input-tags.html#ffsocket
ffsockethttps://docs.ipi-code.org/input-tags.html#ffsocket
systemhttps://docs.ipi-code.org/input-tags.html#system
https://docs.ipi-code.org/tutorials.html#customizing-the-output
simulationhttps://docs.ipi-code.org/input-tags.html#simulation
outputhttps://docs.ipi-code.org/input-tags.html#output
propertieshttps://docs.ipi-code.org/input-tags.html#properties
trajectoryhttps://docs.ipi-code.org/input-tags.html#trajectory
checkpointhttps://docs.ipi-code.org/input-tags.html#checkpoint
Output fileshttps://docs.ipi-code.org/output-files.html#outputfiles
outputhttps://docs.ipi-code.org/input-tags.html#output
trajectoryhttps://docs.ipi-code.org/input-tags.html#trajectory
propertieshttps://docs.ipi-code.org/input-tags.html#properties
https://docs.ipi-code.org/tutorials.html#input-file-tutorial-1
https://docs.ipi-code.org/tutorials.html#running-the-simulation
Installing i-PIhttps://docs.ipi-code.org/getting-started.html#install
https://docs.ipi-code.org/tutorials.html#output-data
SG78https://docs.ipi-code.org/bibliography.html#id1073
https://docs.ipi-code.org/tutorials.html#part-2-npt-simulation
https://docs.ipi-code.org/tutorials.html#modifying-the-restart-file
ensemblehttps://docs.ipi-code.org/input-tags.html#ensemble
dynamicshttps://docs.ipi-code.org/input-tags.html#dynamics
barostathttps://docs.ipi-code.org/input-tags.html#barostat
barostathttps://docs.ipi-code.org/input-tags.html#barostat
ensemblehttps://docs.ipi-code.org/input-tags.html#ensemble
dynamicshttps://docs.ipi-code.org/input-tags.html#dynamics
https://docs.ipi-code.org/tutorials.html#initialization-from-restart
outputhttps://docs.ipi-code.org/input-tags.html#output
ensemblehttps://docs.ipi-code.org/input-tags.html#ensemble
initializehttps://docs.ipi-code.org/input-tags.html#initialize
https://docs.ipi-code.org/tutorials.html#id6
https://docs.ipi-code.org/tutorials.html#part-3-a-fully-converged-simulation
MHT99https://docs.ipi-code.org/bibliography.html#id769
ffsockethttps://docs.ipi-code.org/input-tags.html#ffsocket
Next Tutorials, recipes, and on-line resources https://docs.ipi-code.org/onlinereso.html
Previous Distributed execution https://docs.ipi-code.org/distributed.html
Sphinxhttps://www.sphinx-doc.org/
@pradyunsghttps://pradyunsg.me
Furohttps://github.com/pradyunsg/furo
A simple tutorialhttps://docs.ipi-code.org/tutorials.html
Part 1 - NVT Equilibration runhttps://docs.ipi-code.org/tutorials.html#part-1-nvt-equilibration-run
Creating the xml input filehttps://docs.ipi-code.org/tutorials.html#creating-the-xml-input-file
Initializing the configurationshttps://docs.ipi-code.org/tutorials.html#initializing-the-configurations
A further comment on the cell units and parametershttps://docs.ipi-code.org/tutorials.html#a-further-comment-on-the-cell-units-and-parameters
Generating the correct dynamicshttps://docs.ipi-code.org/tutorials.html#generating-the-correct-dynamics
Defining the forceshttps://docs.ipi-code.org/tutorials.html#defining-the-forces
Creating the server sockethttps://docs.ipi-code.org/tutorials.html#creating-the-server-socket
Customizing the outputhttps://docs.ipi-code.org/tutorials.html#customizing-the-output
Input file tutorial-1https://docs.ipi-code.org/tutorials.html#input-file-tutorial-1
Running the simulationhttps://docs.ipi-code.org/tutorials.html#running-the-simulation
Output datahttps://docs.ipi-code.org/tutorials.html#output-data
Part 2 - NPT simulationhttps://docs.ipi-code.org/tutorials.html#part-2-npt-simulation
Modifying the RESTART filehttps://docs.ipi-code.org/tutorials.html#modifying-the-restart-file
Initialization from RESTARThttps://docs.ipi-code.org/tutorials.html#initialization-from-restart
Running the simulationhttps://docs.ipi-code.org/tutorials.html#id6
Part 3 - A fully converged simulationhttps://docs.ipi-code.org/tutorials.html#part-3-a-fully-converged-simulation

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