Hi Gregory,
There is no default position restraint during EM. Of course, one wouldn't
expect them to move much and one would expect the local energy minimum to
be rather close to the initial position, if you used an equilibrated water
box to set up the system.
Cheers,
Tsjerk
On Jul 8, 2016
Hello all:
I would like to know where it is specified that waters are
position-restrained during energy minimization. I can see that there is
a #ifdef block for restraining the water, but I don't know where it is
actually called. The .mdp files I use for EM (which I adapted from
tutorials)
