Hi all,
I am trying to simulate surfactants at the gas/liquid interface via SDK force field. When I reran the model in LAMMPS example (i.e. USER/CGSDK?sds_monolayer), I found the charge of bead representing SO4- was set as -0.1118 and the charge of bead representing sodium was set as 0.1118. It is so confusing that the charge of these two bead should not be -1 and 1 respectively. Does anyone have experience using this special force file and give me some suggestions?
Regards,
Jun
Hi all,
I am trying to simulate surfactants at the gas/liquid interface via SDK force field. When I reran the model in LAMMPS example (i.e. USER/CGSDK?sds_monolayer), I found the charge of bead representing SO4- was set as -0.1118 and the charge of bead representing sodium was set as 0.1118. It is so confusing that the charge of these two bead should not be -1 and 1 respectively. Does anyone have experience using this special force file and give me some suggestions?
please note, that this is a coarse grained force field and that you have no explicit screening of coulomb interactions from the solvent. to handle this screening implicitly, you can either scale the charges or change the dielectric constant from its default value of 1. both have the exact same effect. in this example the former was done.
axel.