Hello everyone,
My system is 512 waters and 1 ion CL-. Now I would like to change the CL
charge as 0 in the gromacs code for the short non-bonded interaction. While for
the long-range electrostatics (pme) the CL is -1.
My gromacs version is 4.6.2, which automatically starts 8 threads to compute.
In src/kernel/md.c, at line 1191 just before function do_force() , I added
codes as following which could find out which atom is CL and change its charge
as 0 in a certain thread. After this, when I use g_energy, the Coul.SR of SOL
and CL is -88 kJ, which should be 0 kJ.
Does anyone could help me out?
int stone_a;
for (stone_a=mdatoms->start; stone_a<mdatoms->start+mdatoms->homenr;
stone_a++)
{
if (mdatoms->chargeA[stone_a] == -1.0)
{
fprintf(stderr,"the atom %d found with charge %f\n",
stone_a,mdatoms->chargeA[stone_a]);
mdatoms->chargeA[stone_a]=0.0;
break;
}
}
Thanks,
Stony
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