--- trunk/OOPSE/libmdtools/Thermo.cpp	2003/04/08 12:44:18	475
+++ trunk/OOPSE/libmdtools/Thermo.cpp	2003/04/08 14:34:30	477
@@ -139,7 +139,8 @@ double Thermo::getPressure(){
   // routine derived via viral theorem description in:
   // Paci, E. and Marchi, M. J.Phys.Chem. 1996, 100, 4314-4322
 
-  const double convert = 4.184e-4;
+  const double e_convert = 4.184e-4;
+  const double p_convert = 1.63882576e8;
   double molmass;
   double vcom[3];
   double p_local, p_sum, p_mol, virial;
@@ -170,8 +171,9 @@ double Thermo::getPressure(){
   virial = tau[0] + tau[4] + tau[8];
   entry_plug->getBox(theBox);
 
-  p_mol = (p_sum - virial*convert) / (3.0 * theBox[0] * theBox[1]* theBox[2]);
-  
+  p_mol = p_convert * (p_sum - virial*e_convert) / 
+    (3.0 * theBox[0] * theBox[1]* theBox[2]); 
+
   return p_mol;
 }