[gmx-users] Some out of date GROMPP warnings

[Joshua Mitchell]

Hi all,

I've noticed a couple of warnings from GROMPP that I think might be out of
date.

   1. When attempting to energy minimize with L-BFGS, VDW cutoffs and the
   force-switch modifier, GROMPP warns that "For efficient BFGS minimization,
   use switch/shift/pme instead of cut-off." However, switch and shift are
   deprecated. It's not clear to me whether this actually a relevant warning
   or if it just hasn't been updated since the new options were added and the
   old ones deprecated.
   2. Very small boxes (alanine dipeptide or pure water type stuff for
   benchmarking) with standard force fields often give me the error "The
   cut-off length is longer than half the shortest box vector or longer than
   the smallest box diagonal element. Increase the box size or decrease
   rlist." Since the group scheme is deprecated, and the Verlet scheme by
   default sets rlist automatically, this is a very confusing error.

Thanks! I love GROMACS very much.

 - Josh