Hello, all,
Has anyone used the command:
pair_style lj/coul cut long cutoff
Although the manual says tail correction of energy and pressure can be calculated if setting of pair_modify is changed, it actually can not. The ‘etail’ is always 0 even if I use ‘pair_modify tail yes’.
What’s wrong?
The following is my input:
units real
dimension 3
atom_style full
neighbor 2.0 bin
neigh_modify delay 0 every 5
boundary p p p
read_data VolNrm.dme
pair_style lj/coul cut long 9.0
-------- LJ for 1-CH3 2-O 3-CH2 and Coulombic ---------
pair_coeff 1 1 0.194746 3.75
pair_coeff 2 2 0.109296 2.80
pair_coeff 3 3 0.0914113 3.95
pair_modify mix arithmetic # LJ mixing rules
pair_modify tail yes # enable long-range tail correction to energy and pressure of LJ portion
special_bonds lj/coul 0.0 0.0 0.5 dihedral no # 1-2,1-3,1-4 interactions
kspace_style pppm 0.0001 # long-range Coulombic force
-------- bond definition and fixed length, 1-CHxCHy, 2-CHxO --------
bond_style harmonic
bond_coeff 1 0.0 1.54 # Non bond energy calculated because of SHAKE
bond_coeff 2 0.0 1.41
#fix 1 sub shake 0.0001 20 50000 b 1 2 # record SHAKE statistics every 100ps
--------- angle potentials ----------
angle_style harmonic
angle_coeff 1 60.0136 112 #394026.226 112
angle_coeff 2 49.9783 112 #328137.843 112
---------- dihedral potentials -----------
dihedral_style multi/harmonic
dihedral_coeff 1 0.38456 -5.06931 -1.86879 5.11472 1.53537
dihedral_coeff 2 0.530115 -4.21128 1.99618 8.03059 1.20913
--------- system ------------------
velocity all create 303.15 2349852
compute MyPress all pressure thermo_temp
fix 2 all nvt 303.15 303.15 100
-------------- calculation of energy ---------------
thermo_style custom step pe evdwl etail ecoul elong ebond eangle edihed press
thermo_modify press MyPress
thermo 5
log log.VolNrm
run 1