Dear Sir,
I am simulating 10 disaccharide and 1000 (aprx) SPC/E water molecules. after
solvating i made cubic box
>set *mixer* box { 32.0 32.0 32.0}
Is it creat cubic box???
then we save the xxx.prmtop and xxx.inpcrd
and then we want to minimize it
*min.in*
&cntrl
imin=1,
maxcyc=2500,
ncyc=1000,
ntb=1,
ntr=0.
cut=12.0
But during minimization *segmentation fault* is coming
How we solve this problame.
thanking you
Subrata
/On Mon, Sep 27, 2010 at 3:43 PM, case <case.biomaps.rutgers.edu> wrote:
> On Mon, Sep 27, 2010, subrata paul wrote:
> >
> > I want to simulate a system containing water and disaccharide .but I
> > have a problame in seting up a cubic box.How i solve this problame.please
> > help me regarding this.
>
> You need to say what you tried, and what happened. There is a whole
> section
> on carbohydrates in the Users' Manual, and tutorials on setting up solvated
> simulations.
>
> ....dac
>
>
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Received on Tue Sep 28 2010 - 00:30:05 PDT
