[gmx-users] Analysis for the big systems containing more than 100, 000 atoms

[David van der Spoel]

이 선주 wrote:
> Dear Users
> 
> I am recently trying to analyze a double bilayer system, which contains 
> more than 100,000 atoms.
> While I was caculating g_potential, I found out that the index number 
> was redundant, and presumably becuase of that, the potential profile was 
> really weird. Does anyone have this problem and know how to figure this 
> problem of redundant indexing?
> 


try writing your own index file.


> Thank you
> Sunjoo
> 
> 
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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
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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