[gmx-users] Switching off Coulombs for a charge group.

Pradip Kumar Biswas p.biswas at csuohio.edu
Thu Nov 18 19:37:57 CET 2004

Can anyone please tell me what's the best way in Gromacs to switch-off
all the Coulomb interactions related to a particular charge group?

I tried with setting the corresponding charges in the chargeA arrays to 
by setting the following lines in a loop before going to "do_fnbf()":

md->chargeA[i]  = 0 ;
md->chargeA[i+md->nr]  = 0 ;
md->chargeA[i+2*md->nr]  = 0 ;

when [i] correspond to the desired charge.

Can anyone suggest me how this setting inside Gromacs can jeopardize
anything else that I cannot see at this moment?
Thanking you in advance.

CSU, Ohio.

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