Dear Friends
I want to calculate viscosity of my system. but as you see in manual “fix viscosity” calcuate viscosity with non equilibrium MD. In this situation can I use fix msd to calculate diffusion coefficient? Actually can I use “fix msd” and “fix msd” in an input file or I should calculate viscosity and diffusion coeffient in two different input files?
Would you please help me?
Thanks alot for your time and attention
Best Regards
Saly
Dear Friends
I want to calculate viscosity of my system. but as you see in manual "fix
viscosity" calcuate viscosity with non equilibrium MD. In this situation
can I use fix msd to calculate diffusion coefficient? Actually can I use
no. please grab a stat mech book and figure out why for yourself.
there is no use in doing MD, if you don't know about its foundation.
you are bound to make mistakes at every step and thus waste a
_lot_ of your time and the time of others.
"fix msd" and "fix msd" in an input file or I should calculate viscosity and
diffusion coeffient in two different input files?
there is no fix msd anymore.
axel.
You don't want to measure a self-diffusion coeff in a non-equilibirum MD (NEMD)
run, e.g. for viscosity. So you need to do 2 different runs.
Steve