ENSEMBLE | |
ENSEMBLE NVT | |
md ensemble for KG-POL coefficients | |
This optional keyword expects a keyword. Default value: NVT | |
valid keywords: NVE, NVT | |
TEMPERATURE | |
temperature 1.0 | |
Target temperature for the KG-POL coeffs | |
This optional keyword expects a real. Default unit: [K], default value: 1.0000000000000000E+00 K | |
MASS | |
mass 1.0 | |
mass of the KG-POL coeffs if storage is global | |
This optional keyword expects a real. Default unit: [m_e], default value: 1.0000000000000000E+00 m_e |