[gmx-users] Keeping PBC during minimization

[Francesco Rao]

Dear all

I have a water box (without any protein or ion). I would like to
minimize the box using PBC. My input file looks something like:

integrator      = steep         ; Algorithm (steep = steepest descent
minimization)
pbc = xyz
emtol           = 0.1           ; Stop minimization when the maximum
force < 1.0 kJ/mol
nsteps          = 2000         ; Maximum number of (minimization)
steps to perform
nstenergy       = 10            ; Write energies to disk every nstenergy steps
ns_type         = grid

The problem is that just before the Steepest descent is called PBC are
removed (!)

Enabling SPC water optimization for 216 molecules.
Removing pbc first time
Done rmpbc
Initiating Steepest Descents

HOW DO I FORCE PBC TO STAY??

thanks

F