[gmx-users] CHARMM .mdp settings for GPU

[rajat desikan]

Dear All,
I intend to run a membrane-protein system in GPU. I am slightly confused
about the .mdp settings

Non-gpu settings (according to original CHARMM FF paper):

rlist                      = 1.0
rlistlong                = 1.4
rvdw_switch          = 0.8
vdwtype                = Switch
coulombtype          = pme
DispCorr                = EnerPres     ;only usefull with reaction-field
and pme or pppm
rcoulomb               = 1.0
rcoulomb_switch    = 0.0
rvdw                     = 1.2

For cutoff-scheme = Verlet , shouldn't rvdw=rcoulomb? How should the above
settings be modified?

Thank you.


-- 
Rajat Desikan (Ph.D Scholar)
Prof. K. Ganapathy Ayappa's Lab (no 13),
Dept. of Chemical Engineering,
Indian Institute of Science, Bangalore