[gmx-users] "Warning: For efficient BFGS minimization, use shift/switch/PME instead of cut-off"

[GAYATHRI S]

Hello everyone,

I'm running a simulation with Verlet scheme (for GPU).
I've used "cut-off" method for van der Waals interactions and PME for
electrostatic interactions. For energy minimization, I used steepest
descent, conjugate gradient and l-bfgs sequentially. However, when I come
to BFGS minimization, I get the following warning:

"Warning: For efficient BFGS minimization, use shift/switch/PME instead of
cut-off"

When I changed the cut-off to shift for vdW interactions as per the
warning, I get error:

"With Verlet lists only cut-off LJ interactions are supported."

Please help.

Thanking you,

Gayathri S.