Do not assume a specific energy unit

Colvars · Mar 13, 2017 · 376e173 · 376e173
1 parent 37f5f64
commit 376e173
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Showing 3 changed files with 5 additions and 5 deletions.
diff --git a/doc/cv_version.tex b/doc/cv_version.tex
@@ -1 +1 @@
-\newcommand{\cvversion}{2017-03-10}
+\newcommand{\cvversion}{2017-03-13}
diff --git a/src/colvar.cpp b/src/colvar.cpp
@@ -394,15 +394,15 @@ int colvar::init_extended_Lagrangian(std::string const &conf)
       return INPUT_ERROR;
     }
     ext_force_k = cvm::boltzmann() * temp / (tolerance * tolerance);
-    cvm::log("Computed extended system force constant: " + cvm::to_str(ext_force_k) + " kcal/mol/U^2");
+    cvm::log("Computed extended system force constant: " + cvm::to_str(ext_force_k) + " [E]/U^2");
 
     get_keyval(conf, "extendedTimeConstant", period, 200.0);
     if (period <= 0.0) {
       cvm::error("Error: \"extendedTimeConstant\" must be positive.\n", INPUT_ERROR);
     }
     ext_mass = (cvm::boltzmann() * temp * period * period)
       / (4.0 * PI * PI * tolerance * tolerance);
-    cvm::log("Computed fictitious mass: " + cvm::to_str(ext_mass) + " kcal/mol/(U/fs)^2   (U: colvar unit)");
+    cvm::log("Computed fictitious mass: " + cvm::to_str(ext_mass) + " [E]/(U/fs)^2   (U: colvar unit)");
 
     {
       bool b_output_energy;
@@ -419,7 +419,7 @@ int colvar::init_extended_Lagrangian(std::string const &conf)
     }
     if (ext_gamma != 0.0) {
       enable(f_cv_Langevin);
-      ext_gamma *= 1.0e-3; // convert from ps-1 to fs-1
+      ext_gamma *= 1.0e-3; // correct as long as input is required in ps-1 and cvm::dt() is in fs
       ext_sigma = std::sqrt(2.0 * cvm::boltzmann() * temp * ext_gamma * ext_mass / cvm::dt());
     }
   }

diff --git a/src/colvarmodule.h b/src/colvarmodule.h
@@ -4,7 +4,7 @@
 #define COLVARMODULE_H
 
 #ifndef COLVARS_VERSION
-#define COLVARS_VERSION "2017-03-10"
+#define COLVARS_VERSION "2017-03-13"
 #endif
 
 #ifndef COLVARS_DEBUG