i am using FORCITE run in material studio and i am doing DYNAMICS and in that i have choosen and NPT ensemble and i woant ot give the input parameters such as
Qratio for thermostat (NOSE)
decay constant for barostat
(i am not able to choose what value of boltzman constant to give)
my structure consits of 3000 atoms
my temperature is 500 kelvin
so plz let me know how to calcualte the values as it will be helpful to calcualte other values too
Qratio for thermostat (NOSE)
decay constant for barostat
(i am not able to choose what value of boltzman constant to give)
my structure consits of 3000 atoms
my temperature is 500 kelvin
so plz let me know how to calcualte the values as it will be helpful to calcualte other values too