VMD-L Mailing List

From: Rob (spamrefuse_at_yahoo.com)
Date: Sun Jun 21 2009 - 21:00:57 CDT

Hi,

For my Abinit plugin I need to convert from Hartree to eV.
Can you please add to the file

  plugins/molfile_plugin/src/unit_conversion.h

the following:

RCS file: /vmd/cvsroot/plugins/molfile_plugin/src/unit_conversion.h,v
retrieving revision 1.1
diff -u -r1.1 unit_conversion.h
--- unit_conversion.h 27 Jan 2009 18:01:11 -0000 1.1
+++ unit_conversion.h 22 Jun 2009 01:58:57 -0000
@@ -25,8 +25,9 @@
 #define ANGS_TO_BOHR 1.88972612478289694072
 
 
-/* convert Hartree into kcal/mol */
+/* convert Hartree into kcal/mol and electronvolt */
 #define HARTREE_TO_KCAL 627.5094706142
+#define HARTREE_TO_EV 27.211396132
 
 
 #endif /* UNIT_CONVERSION */

Thanks,
Rob.