[gmx-users] The meaning of rlist, rvdm and rcolumn

[Li Dawei]

Dear Anton:

See this in the menu:

Cut-off: 
Twin range cut-off's with neighbor list cut-off rlist and VdW cut-off
rvdw, where rvdw >= rlist. 

Shift: 
The LJ (not Buckingham) potential is decreased over the whole range and
the forces decay smoothly to zero between rvdw_switch and rvdw. The
neighbor search cut-off rlist should be 0.1 to 0.3 nm larger than rvdw
to accommodate for the size of charge groups and diffusion between
neighbor list updates. 

Does this means that 

1. If vdmtype is cut-off, rvdw > rlist and rvdw is the "real" neighbor
search cut-off while rlist is the "real" cutoff to calculate the force
in each step.

2. If vdmtype is shift, rlist > rvdw and now rlist is the neighbor
search cut-off while rvdm is the cut-off to calculate the force in each
step. 

Am I rihgt? Another problem is that grompp still report that rlist>rvdm
is an error even vmdtypw is set to shift.

Thanks.

Li, Dawei