[gmx-users] why the output of g_saltbr is so large?
mailmd2011 at gmail.com
Fri Sep 21 11:07:15 CEST 2012
On 09/21/2012 10:48 AM, francesco oteri wrote:
> 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!!!!
thank you very much for kind reply.
Is it possible simple restrict the calculation to protein sidechain?
thank you very much
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