[gmx-users] Shift function: rcoulomb-switch

Juliette N. joojoojooon at gmail.com
Sat Feb 18 16:01:41 CET 2012


I am trying to figure out the best setting for cut offs and r_switch for my
system based on shift functions.

coulombtype         =  Shift
vdw-type                =  Shift
rcoulomb-switch     =  1
rvdw-switch         =  1

;               Cut-offs
rlist               =  1.35
rcoulomb            =  1.1
rvdw                =  1.1

The above setting works well but just wanted to make sure setting

rcoulomb-switch     =  1
rvdw-switch         =  1

is not technically wrong. The default rcoulomb   is 0 and setting it to 1
does not affect my result. Is there specific reason for default value of
rcoulomb-switch     =  0       or I can leave 0.1 nm distance between
rcoulomb-switch and cutoff of 1.1 as above?

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