Recent changes to Developers.Variables.dynamics.md

Developers.Variables.dynamics.md modified by Burkhard Schmidt

Burkhard Schmidt — Fri, 07 Jun 2013 11:58:51 -0000

--- v8
+++ v9
@@ -8,7 +8,7 @@
 No paramaters | to be specified

-[@md.vel_verlet](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/vel_verlet.m)    |        [velocity Verlet scheme](http://dx.doi.org/10.1063/1.442716)
+[@md.vel_verlet](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/vel_verlet.m)    |        [velocity Verlet scheme](http://dx.doi.org/10.1063/1.442716) (Most used in stat. mech.)
 ---|---
 No paramaters | to be specified   

@@ -23,11 +23,11 @@
 No paramaters | to be specified   

-[@md.gear_45678](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/gear_45678.m)    |        [Gear predictor-corrector scheme](http://dx.doi.org/10.1080/00268977700102571)
+[@md.gear_45678](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/gear_45678.m)    |        [Gear predictor-corrector scheme](http://dx.doi.org/10.1080/00268977700102571) (Extremely high accuracy)
 ---|---
 n_gear |    Order of the Gear method. Currently implemented: 4, ..., 8

-[@md.euler_12](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/euler_12.m)    |        Gear predictor-corrector scheme
+[@md.euler_12](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/euler_12.m)    |        Primitive Euler 1st/2nd order (not recommended!)
 ---|---
 No paramaters | to be specified

Developers.Variables.dynamics.md modified by Burkhard Schmidt

Burkhard Schmidt — Fri, 07 Jun 2013 11:52:25 -0000

--- v7
+++ v8
@@ -18,12 +18,12 @@
 No paramaters | to be specified

-[@md.beeman](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/beeman.m)    |        [Beeman scheme](http://dx.doi.org/10.1016/0021-9991(76)90059-0)
+[@md.beeman](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/beeman.m)    |        [Beeman scheme](http://dx.doi.org/10.1016/0021-9991(76)90059-0), see also [here](http://dx.doi.org/10.1016/0010-4655(73)90004-0) 
 ---|---
 No paramaters | to be specified   

-[@md.gear_45678](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/gear_45678.m)    |        Gear predictor-corrector scheme
+[@md.gear_45678](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/gear_45678.m)    |        [Gear predictor-corrector scheme](http://dx.doi.org/10.1080/00268977700102571)
 ---|---
 n_gear |    Order of the Gear method. Currently implemented: 4, ..., 8

Developers.Variables.dynamics.md modified by Burkhard Schmidt

Burkhard Schmidt — Fri, 07 Jun 2013 11:50:24 -0000

--- v6
+++ v7
@@ -3,12 +3,12 @@

 This variable specifies the choice of the propagator in MD simulations and provides, if applicable, additional parameters

-[@md.old_verlet](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/old_verlet.m)    |        traditional Verlet scheme
+[@md.old_verlet](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/old_verlet.m)    |        [traditional Verlet scheme](http://dx.doi.org/10.1103/PhysRev.159.98)
 ---|---
 No paramaters | to be specified   

-[@md.vel_verlet](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/vel_verlet.m)    |        velocity Verlet scheme
+[@md.vel_verlet](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/vel_verlet.m)    |        [velocity Verlet scheme](http://dx.doi.org/10.1063/1.442716)
 ---|---
 No paramaters | to be specified   

@@ -18,7 +18,7 @@
 No paramaters | to be specified   

-[@md.beeman](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/beeman.m)    |        velocity Verlet scheme
+[@md.beeman](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/beeman.m)    |        [Beeman scheme](http://dx.doi.org/10.1016/0021-9991(76)90059-0)
 ---|---
 No paramaters | to be specified

Developers.Variables.dynamics.md modified by Burkhard Schmidt

Burkhard Schmidt — Fri, 07 Jun 2013 11:47:11 -0000

--- v5
+++ v6
@@ -5,22 +5,22 @@

 [@md.old_verlet](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/old_verlet.m)    |        traditional Verlet scheme
 ---|---
-   |   
+No paramaters | to be specified   

 [@md.vel_verlet](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/vel_verlet.m)    |        velocity Verlet scheme
 ---|---
-   |   
+No paramaters | to be specified   

 [@md.leap_frog](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/leap_frog.m)  |        leap frog scheme
 ---|---
-   |   
+No paramaters | to be specified   

 [@md.beeman](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/beeman.m)    |        velocity Verlet scheme
 ---|---
-   |   
+No paramaters | to be specified   

 [@md.gear_45678](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/gear_45678.m)    |        Gear predictor-corrector scheme
@@ -30,4 +30,4 @@

 [@md.euler_12](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/euler_12.m)    |        Gear predictor-corrector scheme
 ---|---
-   |    
+No paramaters | to be specified

Developers.Variables.dynamics.md modified by Burkhard Schmidt

Burkhard Schmidt — Fri, 07 Jun 2013 10:28:41 -0000

--- v4
+++ v5
@@ -26,3 +26,8 @@
 [@md.gear_45678](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/gear_45678.m)    |        Gear predictor-corrector scheme
 ---|---
 n_gear |    Order of the Gear method. Currently implemented: 4, ..., 8
+
+
+[@md.euler_12](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/euler_12.m)    |        Gear predictor-corrector scheme
+---|---
+   |

Developers.Variables.dynamics.md modified by Burkhard Schmidt

Burkhard Schmidt — Fri, 07 Jun 2013 10:27:14 -0000

--- v3
+++ v4
@@ -13,6 +13,16 @@
    |

-(https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/gear_45678.m)    |        Gear predictor-corrector scheme
+[@md.leap_frog](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/leap_frog.m)  |        leap frog scheme
+---|---
+   |   
+
+
+[@md.beeman](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/beeman.m)    |        velocity Verlet scheme
+---|---
+   |   
+
+
+[@md.gear_45678](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/gear_45678.m)    |        Gear predictor-corrector scheme
 ---|---
 n_gear |    Order of the Gear method. Currently implemented: 4, ..., 8

Developers.Variables.dynamics.md modified by Burkhard Schmidt

Burkhard Schmidt — Fri, 07 Jun 2013 10:24:34 -0000

--- v2
+++ v3
@@ -3,6 +3,16 @@

 This variable specifies the choice of the propagator in MD simulations and provides, if applicable, additional parameters

-[@md.gear_45678](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/gear_45678.m)    |        Gear predictor-corrector scheme
+[@md.old_verlet](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/old_verlet.m)    |        traditional Verlet scheme
+---|---
+   |   
+
+
+[@md.vel_verlet](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/vel_verlet.m)    |        velocity Verlet scheme
+---|---
+   |   
+
+
+(https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/gear_45678.m)    |        Gear predictor-corrector scheme
 ---|---
 n_gear |    Order of the Gear method. Currently implemented: 4, ..., 8

Developers.Variables.dynamics.md modified by Burkhard Schmidt

Burkhard Schmidt — Fri, 07 Jun 2013 08:20:20 -0000

--- v1
+++ v2
@@ -3,6 +3,6 @@

 This variable specifies the choice of the propagator in MD simulations and provides, if applicable, additional parameters

-[@md.gear_45678](https://sourceforge.net/p/trajlab/matlab/code/HEAD/tree/trunk/Sources/+md/gear_45678.m)   |        Gear predictor-corrector scheme
+[@md.gear_45678](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+md/gear_45678.m)    |        Gear predictor-corrector scheme
 ---|---
 n_gear |    Order of the Gear method. Currently implemented: 4, ..., 8

Developers.Variables.dynamics.md modified by Burkhard Schmidt

Burkhard Schmidt — Fri, 07 Jun 2013 08:16:15 -0000

Variable "dynamics.md" in MolDynSim

This variable specifies the choice of the propagator in MD simulations and provides, if applicable, additional parameters

@md.gear_45678	Gear predictor-corrector scheme
n_gear	Order of the Gear method. Currently implemented: 4, ..., 8