added povconv tool to convert fron moldyn to parcs/rasmol output

[physik/posic.git] / posic.h

diff --git a/posic.h b/posic.h
index 854dfb88bb6c20be4fb4f6ede5a192edb2d87ebb..0ca2ac88386ba720452b86fd448c2afb625fe7d6 100644 (file)
--- a/posic.h
+++ b/posic.h
@@ -17,15 +17,17 @@
 #ifndef POSIC_H
 #define POSIC_H
 
-#define RUNS 15000
-#define TAU 0.000001
+#define RUNS 10000000
+//#define TAU 0.000000000000001
+#define TAU 0.000000000001
+#define WRITE_FILE 100000
 
 #define TEMPERATURE 273.0 
 
-#define LEN_X 1
-#define LEN_Y 1
-#define LEN_Z 1
+#define LEN_X 10
+#define LEN_Y 10
+#define LEN_Z 10
 
-#define R_CUTOFF 20
+#define R_CUTOFF (0.25*LEN_Z)
 
 #endif