[gmx-users] fourier_nx and stuff

[Abil Aliev]

thanks, i missed zeros. what about the cut-off
distances? the manual.pdf suggests 0.9nm for all three
distances as an example for PME, but then insists on
1.4nm at the end of the same chapter for gromos-96
force fields. 

 --- David <spoel at xray.bmc.uu.se> wrote: 
> On Mon, 2004-12-06 at 16:55 +0000, Abil Aliev wrote:
> > i have a box of protein and water sized 4.5 x 4.5
> x 18
> > nm. Would fourier_nx=fourier_ny=5 and
> fourier_nz=20 be
> > reasonable with pme_order=6 for this box size?
> > 
> No, you need roughly 0.1 nm spacing for pme_order=4.
> For a higher order
> you can use slightly large spacing, say 0.15 - 0.20.
> That would mean at
> least 30x30x120 for your box.
> 
> > with gromos-96 ff and pme, do we have to use
> > r(vdw)=1.4nm, r(coul)=r(list)=0.9nm OR all three
> r's
> > 0.9 nm and vdw-type=cut-off would suffice?
> > 
> > thank you in advance for your help. 
> >  
> > 
> > 
> > 		
> >
>
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> David.
>
________________________________________________________________________
> David van der Spoel, PhD, Assoc. Prof., Molecular
> Biophysics group,
> Dept. of Cell and Molecular Biology, Uppsala
> University.
> Husargatan 3, Box 596,          75124 Uppsala,
> Sweden
> phone:  46 18 471 4205          fax: 46 18 511 755
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