Hi Steve,
I just want to confirm if my understanding of an integrator such fix nve
or nvt is correct. If I have a charged substrate that doesn't move, I have
to set initial velocity of the substrate atoms equal to zero and use fix
setforce zero for all substrate atoms. And, I have polymers that are
flowing. Hence I have two groups, substrate and polymer.
Is it correct that I don't need to integrate the substrate group? So, I
could just use "fix 1 polymers nvt 300.0 300.0 100.0" instead of fix 1 all
nvt 300.0 300.0 100.0". The pairwise interaction between the substrate and
polymers are still evaluated, right? Is there a performance benefit of
just integrating the polymers?
Jan-Michael