[gmx-users] cut-off

[David van der Spoel]

On 17/06/15 14:22, Faezeh Pousaneh wrote:
> Hi,
>
> Does the choice of cut-off length depends on the chosen force filed? or it
> can be chosen such that the simulation produces the experimental values?
Cutoff should be used consistently, each force field has their setting, 
however that does not mean these settings are optimal.
Here is a recent paper on organic liquids discussing this.
http://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b00190


>
> In my case, I simulation Benzene with Gromos54A7 and I choose 1.2 nm for
> both LJ and coul interactions, is that fine?
Is it united atom? In that case you have no Coulomb. However from our 
work above it follows that 1.2 nm is too short and for accurate results 
you need to use PME for both Coulomb and Van der Waals.
>
> thanks
> Best regards
>


-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se