[gmx-users] rvdw-switch

sadhna sadhana at che.iitb.ac.in
Wed May 28 11:25:02 CEST 2003

hi all,
        I am pretty confused about the use of rvdw_switch.
I have gone through few mdp files where different values are given to this
rlist               =1.0
coulombtype         =  cut-off
rcoulomb-switch     =  0
rcoulomb            =  1.2      ; electrostatic cutoff in nm
vdwtype             =  cut-off
rvdw-switch         =  0
rvdw                =  1.0      ; vdw/lj cutoff in nm


    rlist    = 1.4
coulomb type = cutoff
rcoulomb     = 1.4
rcoulom_switch = 1.0
vdwtype      =cut-off
rvdw        = 1.4
rvdwswitch  = 1.0


     rlist = 1.0
coulombtype =PPPM
rcoulomb_switch =0
rcoulomb =0.85
rvdw_switch =1.0
rvdw =1.0

    rlist =1.5
coulombtype =shift
rcoulomb =1.4
rcoulomb_switch =1.0
vdwtype = shift
rvdw =1.4
rvdw_switch = 1.0

Could anyone detail how the vdw potential varies between rvdw_switch and
rvdw in the cases above, especially mdp2 and mdp3 are very confusing.
Does the potential decrease smoothly between rvdw_switch and rvdw even
when the vdwtype=cut-off as in the mdp2 file?
if the user does not specify rvdw_switch in the mdp file does it take any
default value?.

thanks for the patience

Sadhna Joshi
Research Scholar
Dept of Chemical Engg
Indian Institute of Technology,Powai

More information about the gromacs.org_gmx-users mailing list