Hello,
I have two questions:
what is a vbias (found in compute_temp_com and compute_temp_sphere)?
double vbias[3]; // stored velocity bias for one atom
Second:
If I use a script like (3d system, dipoles):
fix 1 all nve/sphere update dipole
fix 2 all temp/berendsen 0.5 0.5 1
compute erot all erotate/sphere
compute mytemp all temp/sphere
compute_modify mytemp extra 1000 # to reduce the dof by N
thermo_modify temp mytemp
How many degrees of freedom does the
"temperature->calculate_scalar"-Funktion use un the
"compute_temp_sphere.cpp", does the change in "mytemp" and the
"thermo_modify" affect it - I think it does not, but I am not sure.
Best
G. Rosenthal
(I am trying to modify the berendsen thermostat to deal also with angular
velocities)