[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.
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