added base files

NPT.in

@@ -0,0 +1,68 @@
+#############################
+### Configure system type ###
+#############################
+
+units           metal
+boundary        p p p
+atom_style      charge
+
+################################
+### Define system parameters ###
+################################
+
+region          myRegion block 0.0 32.65 0.0 32.65 0.0 32.65
+create_box      2 myRegion
+
+##############################################################
+### Read input file and assign types and elementary groups ###
+##############################################################
+
+# We start from a xyz file
+
+read_dump       NaCl.xyz 0 x y z box no add yes format xyz
+set             atom 1*500 type 1
+set             atom 501*1000 type 2
+mass            1  22.989
+mass            2  35.453
+set     atom 1*500 charge 1
+set     atom 501*1000 charge -1
+group           Na type 1
+group           Cl type 2
+
+velocity       all create 1100 132465
+
+########################################
+### Define forcefield for simulation ###
+########################################
+
+kspace_style pppm 1.0e-4
+
+# order: A, rho, sigma, C, D
+pair_style born/coul/long 10.0
+pair_style born/coul/long 10.0 8.
+pair_coeff 1 1 0.26370336 0.31699740062 2.340 1.048573120 0.49932058
+pair_coeff 1 2 0.21096269 0.31699740062 2.755 6.990487130 8.67580800
+pair_coeff 2 2 0.15822202 0.31699740062 3.170 72.40147522 145.42710039
+
+# ***************************************** #
+# *********** Run NPT Simulation ********** #
+# ***************************************** #
+
+timestep    0.001
+fix         myBarostat all npt temp 1100 1100 $(50*dt) iso 1.0 1.0 $(500*dt)
+
+# Compute the pressure.
+compute         myTemp all temp
+
+# Set the dump file to dump every 1000 time steps.
+dump            myDump1 all custom 1000 NPT.lammpstraj id type element x y z
+dump_modify     myDump1 element Na Cl
+dump_modify     myDump1 sort id
+dump_modify     myDump1 append yes
+
+log             NPT.log append
+
+# Define the output and run.
+thermo          1000
+thermo_style    custom step time temp density press
+run             200000