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. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
