(no subject)

Dear lammps-users,

Being a beginner, how to build water using lammps input file
I started with this imput script but it it doesn’t work. Can you help me please

kind regards

units real
atom_style full

region mycube block -5 5 -5 5 -5 5
create_box 3 mycube
create_atoms 1 single 0.0000000 0.00000 0.000000
create_atoms 2 single 0.8164904 0.00000 0.5773590
create_atoms 3 single -0.8164904 0.00000 0.5773590

mass 1 15.9994
mass 2 1.008
mass 3 1.008

set type 1 charge -0.834
set type 2 charge 0.417
set type 3 charge 0.417

pair_style hybrid lj/cut/coul/long 9.8 9.8
bond_style hybrid harmonic
angle_style hybrid harmonic
kspace_style pppm 0.0001
dihedral_style none
improper_style none

group spce type 1 2

neighbor 2.0 bin
neigh_modify delay 5

timestep 2.0

thermo_style multi
thermo 50

fix 1 all nvt temp 300.0 300.0 100.0 tchain 1

fix fShakeSPCE spce shake 0.0001 10 100 b 1 a 1

run 300

Dear lammps-users,

Being a beginner, how to build water using lammps input file
I started with this imput script but it it doesn't work. Can you help me
please

as a beginner, you are *strongly* recommended to study the available
tutorial material, e.g. check out the slides and files from the
tutorials during the LAMMPS workshops.
http://lammps.sandia.gov/workshops.html

also, you may first want to practice setting up even simpler atomic
systems first. molecular systems are best set up using data files,
which - in turn - are usually most easily generated with external
pre-processing tools. check out the list here:
http://lammps.sandia.gov/prepost.html

you also should reach out to somebody local with experience in setting
up molecular simulation. there are *many* practical things to be
known, that are not really considered worth documenting in detail, or
that depend very much on the purpose and goal of the planned
simulation. this is akin to an apprenticeship with a craftsmen, as
there is quite a bit of craftsmenship in doing MD well and you need
more than the tools and their "operations manuals" to use them right.

axel.