[gmx-users] why the output of g_saltbr is so large?

[francesco oteri]

Hi,
because g_saltbr calculates the data regarding any charge-charge
interaction ( neg neg, neg pos, pos pos).
Small problem: every atoms (C,H,S,P...) has a charge so the outputs
contains the distances among al the
n*(n-1)/2  atom couples!!!!

Francesco


2012/9/21 Albert <mailmd2011 at gmail.com>

> Dear:
>
>  I am using command:
>
> g_saltbr -f md.trr -s tuned.tpr -dt 16800
>
> to calculate the saltbr and I found the output is really large:
>
> ls -lt *.xvg
>
>
> -rw-r--r-- 1 albert users  640869568 Sep 21 09:53 min-min.xvg
> -rw-r--r-- 1 albert users 2392154038 Sep 21 09:53 plus-min.xvg
> -rw-r--r-- 1 albert users 2205434558 Sep 21 09:53 plus-plus.xvg
>
>
> could someone tell me how to make the output to be smaller?
>
> thank you very much
> best
> Albert
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-- 
Cordiali saluti, Dr.Oteri Francesco