On 19/02/2012 2:01 AM, Juliette N. wrote:
Hi,
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?
Your force field should be dictating your settings. If you do something
else, then the burden of proof that it makes a reasonable model is on
you. :-) The position of the switch changes the shape of the function.
What that does to the model is anyone's guess.
Mark
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
