Hi,
I am trying to run a simulation of water in a polymer matrix at 300 Kelvins and 1 atmosphere.
The file below contains my instructions to LAMMPS:
My goal is to see the total distance the water moves in the polymer matrix.
Am I wrong to expect the temperature and pressure
reported in the thermo command should converge to 300 and 1 respectively?
In the LAMMPS manual NPT is reported to do time integration, temperature and pressure thermostatting
so I should see volume change over time?
Thanks in advance,
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
LAMMPS is always 3D unless you are doing a specific 2D project
#====================== UNITS =========================
#Always good to know your units up front
units real
#====================== OUTPUT Section =========================
#Define what you want from the simulation up front
dump 1 all atom 100 c:\winlaamps\dump.dgebawater
#====================== MD Cell properties =====================
#define the read template to read in the atoms from the geometry
#file
atom_style full
#Define a periodic MD cell in all dimensions
#coordinate this with the MD cell in the include file in the
#read_data statement below
boundary p p p
#====================== Force Field Specification ===============
#The bonded and non-bonded data must be specified prior to the
#read_data statement below
bond_style class2
angle_style class2
dihedral_style class2
improper_style class2
pair_style lj/class2/coul/cut 10.0
pair_modify mix sixthpower
#====================== Geometry Specification ================
#Read in the geometry from HELL
read_data dgebawater.lammps05
#====================== Molecular Mechanics ================
#Define the algorithm for minimization
min_style hftn
minimize 1.0e-12 1.0e-6 1000000 1000000
#====================== Molecular Dynamics ================