On 23 February 2012 20:07, Mark Abraham <mark.abra...@anu.edu.au> wrote:
> 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. > > Thanks Mark. You mean rc =1.4 for OPLS-AA is not appropriate? In the original OPLSAA: Optimized Intermolecular Potential Functions for Liquid Hydrocarbons I see rc of 15 A has been used for alkanes which requires rlist of around 15+2.5+17.5 A ! Please comment why I am violating parametrization? Thanks. > > > 1- My question is which of rc or rlist is important for minimum image > convention? > > > 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 > Alright so I dont need to worry about it if simulation crashes under such conditions.. > > Mark > > > > Thanks for your guidance, > J. > > >
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