# Lammps input script
# Author : Wei Chen
# Created on Mar 11, 2013

#Basic parameters
newton          off

variable        T equal 298.0

variable        V0 equal 1.0e-4

variable        Fn equal -0.795182554e-4

timestep        1

thermo          10000

units		real

atom_style	full

dimension	3

boundary	p p f

#Non-banded energy
pair_style      lj/cut/coul/long 10.0

kspace_style    pppm 1.0e-4

kspace_modify   slab 3.0

#Bond stretching force constants
bond_style      harmonic

#Bond angle bending force constants
angle_style     harmonic

#Torsional Rotation
dihedral_style	none
improper_style	none

read_data       system.data

group           spce type 1 2

group           oxygen type 1

group           hydrogen   type 2

group		top molecule <> 2401 3200

group		bot molecule <> 3201 4000

neighbor        1.0 bin

neigh_modify    every 5 delay 0 check yes 

velocity	spce create $T 4928459 mom yes rot yes dist gaussian

velocity	top set 0 0 0 units box

fix		1 bot setforce 0 0 0

fix		2 top setforce 0 0 0

minimize        1.0e-4 1.0e-4 10000 100000

fix		NVT spce nvt temp $T $T 100.0

run		1000

unfix           2

fix		3 top aveforce NULL NULL ${Fn}

#fix		4 top move linear 0 0 NULL units box

#run 		10000

#unfix		4

fix		5 top move linear ${V0} 0 NULL units box	

compute  	Temperature spce temp/partial 0 1 0

fix		Langevin spce langevin $T $T 100 699483

fix_modify      Langevin temp Temperature

unfix           NVT

fix		NVE spce nve

thermo_style    custom step c_Temperature pe

run		1000

clear