[gmx-users] rlist and rlistlong in gmx451

[Carlo Camilloni]

Dear Gromacs Users and Developers,

I am testing gromacs-4.5.1 with different running parameters, in particular
switching potentials and rlistlong.  I have a question about this NOTEs given
by grompp when rlist=rvdw=rcoulomb (I thought that was rlonglist that should be
longer than rvdw and rcoulomb):

NOTE 1 [file qua.mdp]:
 For energy conservation with switch/shift potentials, rlist should be 0.1
 to 0.3 nm larger than rcoulomb.


NOTE 2 [file qua.mdp]:
 For energy conservation with switch/shift potentials, rlist should be 0.1
 to 0.3 nm larger than rvdw.

I am using:
rlist                    = 1.2
rlistlong                = 1.5
coulombtype              = pme-switch
rcoulomb-switch          = 1.0
rcoulomb                 = 1.2
vdw-type                 = switch
rvdw-switch              = 1.0
rvdw                     = 1.2


If rlist should be larger than rvdw what's the use of rlonglist?

Thanks,
Carlo