Run calphy with LJ/Tip3p model

[ibrsam]

I want to run simulations with calphy but with no potential file, but I would like to use LJ/Tip3p as follows,

units		real
boundary        p p p						## E in [eV], t in [ps], P in [10000 Pa], l in [A]
atom_style	full						       ## mass x y z vx vy vz 

# create groups ##
group H type 1
group O type 2
 
## set charges - beside manually ##
set group H charge  0.520
set group O charge -1.040
 
### TIP3P Potential Parameters ##
pair_style lj/cut/tip4p/long 2 1 1 1 0.15  10.0
pair_coeff * * 0.0 0.0
pair_coeff 2 2 0.1550 3.1536
bond_style harmonic
bond_coeff 1 450 0.9572
angle_style harmonic
angle_coeff 1 55 104.52
kspace_style pppm/tip4p 1.0e-5

[srmnitc]

For solid, the way is to write the potential commands in a file, and use the potential_file keyword. Please note that instead of reversible scaling, one should then perform direct temperature scaling. An example can be found here.

For liquid, this is not possible at the moment. Conceptually one has to modify the hybrid/scale command in a way that multiple pair styles are scaled. Any contributions would be welcome.

[ibrsam]

Ok, thanks.