Recent changes to Developers.Variables.Main

Developers.Variables.Main modified by Burkhard Schmidt

Burkhard Schmidt — Fri, 31 May 2013 12:26:20 -0000

--- v7
+++ v8
@@ -17,7 +17,7 @@

 * [vibrations](Developers.Variables.vibrations): Normal modes of molecular vibrations

-* [dynamics](Developers.Variables.dynamics): Molecular dynamics (trajectory) simulations
+* [dynamics](Developers.Variables.dynamics): Molecular dynamics or Monte Carlo simulations

 General philosophy

WikiPage Developers.Variables.Main modified by Burkhard Schmidt

Burkhard Schmidt — Tue, 27 Nov 2012 19:26:16 -0000

--- v6
+++ v7
@@ -15,7 +15,7 @@
 
 * [optimize](Developers.Variables.optimize): Geometry optimization
 
-* [vibration](Developers.Variables.vibration): Normal modes of molecular vibrations
+* [vibrations](Developers.Variables.vibrations): Normal modes of molecular vibrations
 
 * [dynamics](Developers.Variables.dynamics): Molecular dynamics (trajectory) simulations

WikiPage Developers.Variables.Main modified by Burkhard Schmidt

Burkhard Schmidt — Tue, 27 Nov 2012 14:16:01 -0000

--- v5
+++ v6
@@ -2,6 +2,8 @@
 ===========================
 
 * [simulation](Developers.Variables.simulation): General information about simulation setup
+
+* [initial](Developers.Variables.initial): Initial geometries for optimization
 
 * [molecule](Developers.Variables.molecule): General information about molecular species
 
@@ -24,4 +26,3 @@
 * Use few (but highly structured!) variables
 
 * Use variables globally to avoid troubles (loss of efficiency?!) in passing arguments from/to functions
-

WikiPage Developers.Variables.Main modified by Burkhard Schmidt

Burkhard Schmidt — Tue, 13 Nov 2012 18:30:31 -0000

--- v4
+++ v5
@@ -9,9 +9,9 @@
 
 * [inter](Developers.Variables.inter): Intermolecular potentials/force fields
 
+* [scan_1D](Developers.Variables.scan_1D): One-dimensional scans of potentials/force fields
+
 * [optimize](Developers.Variables.optimize): Geometry optimization
-
-* [scan1D](Developers.Variables.scan1D): One-dimensional scans of potentials/force fields
 
 * [vibration](Developers.Variables.vibration): Normal modes of molecular vibrations

WikiPage Developers.Variables.Main modified by Burkhard Schmidt

Burkhard Schmidt — Tue, 13 Nov 2012 10:08:25 -0000

--- v3
+++ v4
@@ -23,5 +23,5 @@
 
 * Use few (but highly structured!) variables
 
-* Use variables globally
+* Use variables globally to avoid troubles (loss of efficiency?!) in passing arguments from/to functions

WikiPage Developers.Variables.Main modified by Burkhard Schmidt

Burkhard Schmidt — Tue, 13 Nov 2012 10:04:23 -0000

--- v2
+++ v3
@@ -9,7 +9,14 @@
 
 * [inter](Developers.Variables.inter): Intermolecular potentials/force fields
 
-* ...
+* [optimize](Developers.Variables.optimize): Geometry optimization
+
+* [scan1D](Developers.Variables.scan1D): One-dimensional scans of potentials/force fields
+
+* [vibration](Developers.Variables.vibration): Normal modes of molecular vibrations
+
+* [dynamics](Developers.Variables.dynamics): Molecular dynamics (trajectory) simulations
+
 
 General philosophy
 ------------------

WikiPage Developers.Variables.Main modified by Burkhard Schmidt

Burkhard Schmidt — Tue, 13 Nov 2012 08:49:14 -0000

--- v1
+++ v2
@@ -11,3 +11,10 @@
 
 * ...
 
+General philosophy
+------------------
+
+* Use few (but highly structured!) variables
+
+* Use variables globally
+

WikiPage Developers.Variables.Main modified by Burkhard Schmidt

Burkhard Schmidt — Tue, 13 Nov 2012 08:32:06 -0000

Variables used in MolDynSim =========================== * [simulation](Developers.Variables.simulation): General information about simulation setup * [molecule](Developers.Variables.molecule): General information about molecular species * [intra](Developers.Variables.intra): Intramolecular potentials/force fields * [inter](Developers.Variables.inter): Intermolecular potentials/force fields * ...