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

[Pradip Kumar Biswas]

Hi,
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 
zero
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.

Pradip.
CSU, Ohio.