Dear Sir,
I would like to make some periodic simulations with triclinic box using kspace ewald/n summations.
I have many types of potential:
WhenI use the following type of potentials, I do not have any problem.
pair_style hybrid/overlay lj/cut 13. buck 13. coul/long 13.
...
kspace_style ewald/n 1e-5
...
pair_coeff 1 1 lj/cut 0.000 0.000 pair_coeff 2 2 lj/cut 0.260 3.126 pair_coeff 1 2 lj/cut 0.000 0.000 pair_coeff 1 2 buck 9138.199 0.250 230.605
pair_coeff * * coul/long
Now since I use ewald/n why not using long range summations for buckingham and lennard-jones potentials
On the same way I would then have
pair_style hybrid/overlay lj/coul long long 13. 13. buck/coul long off 13.
...
kspace_style ewald/n 1e-5
...
pair_coeff 1 1 lj/coul long long 0.000 0.000 pair_coeff 2 2 lj/coul long long 0.260 3.126 pair_coeff 1 2 lj/coul long long 0.000 0.000 pair_coeff 1 2 buck/coul long off 9138.199 0.250 230.605
Unfortunately, this does not work. I have the following message
WARNING: Mixing forced for lj coefficients
WARNING: Using largest cut-off for lj/coul long long
ERROR: Too many pair_style lj/coul commands
I then tried
pair_style hybrid/overlay lj/coul long long 13. 13. buck/coul long off 13.
...
kspace_style ewald/n 1e-5
...
pair_coeff 1 1 lj/coul 0.000 0.000 pair_coeff 2 2 lj/coul 0.260 3.126 pair_coeff 1 2 lj/coul 0.000 0.000 pair_coeff 1 2 buck/coul 9138.199 0.250 230.605
And I have the same error message.
Could you help me on this syntax please?
I thank you for your response
Sincerely yours
Evangeline