MD_ENSEMBLE (.param)
Keyword type
String
Description
This keyword determines the ensemble used for a molecular dynamics calculation. Available options are:
- NVT
- NVE
- NPT
- NPH
Default
NVE
Example
MD_ENSEMBLE : NVT
String
This keyword determines the ensemble used for a molecular dynamics calculation. Available options are:
NVE
MD_ENSEMBLE : NVT