initial checkin for config.default (prepare new md.c to parse config files)

diff --git a/config.default b/config.default
new file mode 100644 (file)
index 0000000..b9834a7
--- /dev/null
+++ b/config.default
@@ -0,0 +1,53 @@
+# default configuration for a molecular dynamics run
+
+#
+# molecular dynamic variables
+#
+
+# delta t in fs
+DELTA_T                1.0
+
+# temperature in kelvin
+TEMP           298.0
+
+# t/p control
+BER_THERMO     1
+BER_BARO       0
+
+#
+# lattice & atoms
+#
+
+# lattice/atom type
+L_TYPE         DIAMOND         Si      C
+
+# lattice constant in angstrom
+L_CONSTANT     4.359
+
+# lattice offset in lattice constants
+L_OFFSET       0.125
+
+# fixed atoms
+FX     0       0
+FY     0       0
+FZ     0       0
+
+# atoms coupled to heat bath
+HX     0       0
+HY     0       0
+HZ     0       0
+
+#
+# simulation cell
+#
+
+# size in lattice constants
+LC_COUNT_X     10
+LC_COUNT_Y     10
+LC_COUNT_Z     10
+
+# periodic boundary conditions
+PER_BOUND_X    1
+PER_BOUND_Y    1
+PER_BOUND_Z    1
+