|From:||"Moore, Stan" <stamoor@...3...>|
|Date:||Thu, 27 Jul 2017 15:20:25 +0000|
You must use a “*/coul/long” style with Kspace solver pppm.
From: Maria Silvina Moyano [mailto:silvina.moyano.zardain@...24...]
I am currently using Lammps 7th-Nov-2016. I am attempting to use the pair style lj/gromacs/coul/gromacs with a kspace solver, more specifically the pppm solver, as part of a simualtion with the MARTINI force field with run_style respa, where the SHAKE alogrithm is also incorporated.
The relevant lines of the input are as follows
pair_style lj/gromacs/coul/gromacs 9.0 12.0 0.000001 12
kspace_style pppm 1.0e-5
special_bonds lj/coul 0 1 1
run_style respa 4 2 2 2 bond 1 angle 2 pair 3 kspace 4
I have performed multiple test simulations using 1 processor and so far I have only obtained the error message,
ERROR: KSpace style is incompatible with Pair style (../kspace.cpp:188)
I have used multiple different kspace solvers to overcome this error but the simulation with only run when no kspace solver is selected.
While I have read the manual, I do not fully understasnd how to implement this pair style with my the desired pppm solver.
Could you please explain how to perform a simulation using these four components, i.e. kspace pppm, pair style lj/gromacs/coul/gromacs fix id groupID shake and run style respa, in Lammps
Thanks in advance