NPT questions

I am trying to run a simulation of water in a polymer matrix at 300 Kelvins and 1 atmosphere.
I modified msi2lmp to read my NanoEngineer-1 input file along with a COMPASS force field file
to generated the attached lammps05 geometry/force field file. The file below contains my instructions to
LAMMPS:

My goal is to minimize the system using the minimize command and then equilibrating the system
to a new volume based on the temperature and pressure above. The thermo command prints out
the temperature and pressure. I can’t get either to converge. I am working with real units. I ran the
colloid example and tried to apply it to my system. Am I wrong to expect the temperature and pressure
reported in the thermo command should be roughly 300 and 1? In the LAMMPS manual NPT is reported to
do time integration, temperature and pressure thermostatting so I should see volume change over time?

I’m not sure how much time I have to volunteer - I’m trying to graduate, but open source is important, I am making
changes to msi2lmp to support NanoEngineer-1. If there are changes others would like see I could probably
make them and maintain the program. I’d have more time after graduation. I already fixed a stack corruption
in SearchAndFill.c. I want to add the coulomb/bond increments for the COMPASS force field at some point.

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 molecular

#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 10.0

#====================== Geometry Specification ================
#Read in the geometry from HELL

read_data dgebawater.lammps05

#====================== Molecular Mechanics ================
#Define the algorithm for minimization

min_style sd
minimize 1.0e-8 1.0e-6 1000000 1000000

#====================== Molecular Dynamics ================

I'm not sure how much time I have to volunteer - I'm trying to graduate, but open source is important, I am making
changes to msi2lmp to support NanoEngineer-1. If there are changes others would like see I could probably
make them and maintain the program. I'd have more time after graduation. I already fixed a stack corruption
in SearchAndFill.c. I want to add the coulomb/bond increments for the COMPASS force field at some point.

Any bug fixes/upgrades you can make to msi2lmp would be welcomed. Please send
an email to Jeff Greathouse (CCd) as his group works the most with
msi2lmp of anyone
I know, and so you should probably coordinate with him.

Steve