Molecular Dynamics Tutorials

These tutorials introduce molecular dynamics (MD) in CONQUEST, though not the topic of MD itself, for which you should consult an appropriate textbook.

Molecular dynamics: NVE

• Parameters that are needed

• The output

• Files in MD_1

Molecular dynamics: NVT with SVR

• Parameters that are needed

• The output

• Files in MD_2

Molecular dynamics: NVT with Nose-Hoover chains

• Parameters that are needed

• The output

• Files in MD_3

Molecular dynamics: NPT with SVR and Parrinello-Rahman

• Parameters that are needed

• The output

• Files in MD_4

Molecular dynamics: NPT with Nose-Hoover chains

• Parameters that are needed

• The output

• Files in MD_5

Molecular dynamics: Continuing a run

• Parameters that are needed

• The output

• Files in MD_6