[gmx-users] "Warning: For efficient BFGS minimization, use shift/switch/PME instead of cut-off"
gayathri.s at iitb.ac.in
Fri Sep 26 11:35:01 CEST 2014
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
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."
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