[gmx-users] Implicit solvent in Gromacs 5.0.3

[Stephen Fried]

Hello all --

I recently installed a distribution of the new GROMACS 5, and I am finding
myself in somewhat of a rut to perform implicit solvent simulations on the
mpi-build.

To put it simply, if I specify the cutoff-scheme as Verlet, GROMACS fails
at grompp, because "Implicit solvent is not (yet) supported with the with
Verlet lists."

However, if I change cutoff-scheme to group, then I run into trouble upon
mdrun, because "OpenMP threads have been requested with cut-off scheme
Group, but these are only supported with cut-off scheme Verlet."

Grr!  Am I missing something, or is the simulation I want to do currently
not possible?  And if that's the case, would you recommend returning to
GROMACS 4, or what else?

Thanks in advance to the GROMACS gurus out there,

Stephen


-- 
Dr. Stephen D. Fried
    Junior Research Fellow, King's College
    Visiting Researcher, MRC Lab of Molecular Biology

Email: sfried at mrc-lmb.cam.ac.uk
       sf537 at cam.ac.uk
Tel:   +44 (0)1223 267898
WWW:   http://www.mrc-lmb.cam.ac.uk/sfried/

MRC Lab of Molecular Biology
Centre for Chemical and Synthetic Biology
Francis Crick Avenue
Cambridge, CB2 0QH, United Kingdom