Hello all,
I intend to perform a MD simulation at room temperature and atmospheric pressure. Does the following input look ok?
units real
neigh_modify delay 2 every 1
atom_style full
bond_style harmonic
angle_style charmm
dihedral_style charmm
improper_style harmonic
pair_style lj/charmm/coul/long 8 10
pair_modify mix arithmetic
kspace_style pppm 1e-4
read_data data.data
special_bonds charmm
fix 1 all npt 312.0 312.0 100.0 xyz 1.0 1.0 1.0 1.0 1.0 1.0 100.0
fix 2 all shake 1e-6 500 0 m 1.0 a 90
velocity all create 0.0 12345678 dist uniform
thermo 100
thermo_style multi
timestep 2.0
restart 1000 data.restart1 data.restart2
dump 1 all atom 1000 data.dump
dump_modify 1 image yes scale yes
run 500000
Thanks in advance,
Pavan