Sorry I meant he default rcoulomb-switch is 0. I am using OPLSAA. Just confused 0.1 nm switch distance to rc=1.1 doesnt give artifact. I think i am confusing this with the buffer zone needed between rc and rlist! <br><br>
<div class="gmail_quote">On 18 February 2012 10:21, Mark Abraham <span dir="ltr"><<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div><div></div><div class="h5">On 19/02/2012 2:01 AM, Juliette N. wrote:<br>
<blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
Hi,<br>
<br>
I am trying to figure out the best setting for cut offs and r_switch for my system based on shift functions.<br>
<br>
coulombtype = Shift<br>
vdw-type = Shift<br>
rcoulomb-switch = 1<br>
rvdw-switch = 1<br>
<br>
; Cut-offs<br>
rlist = 1.35<br>
rcoulomb = 1.1<br>
rvdw = 1.1<br>
<br>
The above setting works well but just wanted to make sure setting<br>
<br>
rcoulomb-switch = 1<br>
rvdw-switch = 1<br>
<br>
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?<br>
</blockquote>
<br></div></div>
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.<br>
<br>
Mark<br><font color="#888888">
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</font></blockquote></div><br><br clear="all"><br>-- <br>Thanks,<br>J. N.<br><br>