[gmx-users] rc or rlist in minimum image convention?
Mark.Abraham at anu.edu.au
Fri Feb 24 02:07:44 CET 2012
On 24/02/2012 10:55 AM, Juliette N. wrote:
> Hi all,
> My average size is 2.9 nm obtained from NPT under large pressure and
> now I intend to increase rc to 1.4 and rlist to 1.65 nm. I am just
> worried about violating minimum image convention.
That probably violates the parametrization of your force field.
> 1- My question is which of rc or rlist is important for minimum image
The larger one. See manual 3.2.2.
> If its rlist then I think I have to make a bigger system.
> 2- Will the simulation raise warning once half of the box size < rc or
> (rlist) ? I mean I want to make sure than over the course of
> simulation I am not breaching this rule.
Under at least some circumstances such volume changes cause fatal
errors. You can check for such after the fact with g_mindist -pi
> Thanks for your guidance,
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