Dear lammps users,
I am using “
lj/charmm/coul/charmm/implicit command” for one of my simulations with implicit models.
Regarding this fact, I have two questions,
As I see there is no compatible Kspace type with this pair style. Is it fine to you None in this case? How can I find if there is any compatible kspace type with this pair style?
I also need to know what is the reason of exponential decrease in simulation time when we use this pair style? I understand that columbic interactions decreases as we multiply it with 1/r factor but I don’t get the relation between this point and number of computations.
Regards
Dear lammps users,
I am using “
lj/charmm/coul/charmm/implicit command” for one of my simulations with implicit models.
Regarding this fact, I have two questions,
As I see there is no compatible Kspace type with this pair style. Is it fine to you None in this case? How can I find if there is any compatible kspace type with this pair style?
you have to read and understand the original publication(s) describing the (simplified) implicit solvent model implemented for the CHARMM force field by this pair style. with the proper understanding of the model it should be evident whether this is a model to be used with a Kspace style or not.
I also need to know what is the reason of exponential decrease in simulation time when we use this pair style?
exponential decrease in comparison to what? please provide some proper numbers documenting your observation and description of the settings with which you obtained them.