Recent changes to Developers.ForceFields.Main

WikiPage Developers.ForceFields.Main modified by Burkhard Schmidt

Burkhard Schmidt — Wed, 28 Nov 2012 13:36:26 -0000

WikiPage Developers.ForceFields.Main modified by Burkhard Schmidt

Burkhard Schmidt — Wed, 28 Nov 2012 13:27:50 -0000

--- v6
+++ v7
@@ -25,9 +25,9 @@
 Intramolecular
 --------------
 
-please read [here](Developers.ForceFields.intra)
+please read [this guide](Developers.ForceFields.intra)
 
 Intermolecular
 ---------------
 
-please read [here](Developers.ForceFields.inter)
+please read [this guide](Developers.ForceFields.inter)

WikiPage Developers.ForceFields.Main modified by Burkhard Schmidt

Burkhard Schmidt — Wed, 28 Nov 2012 13:27:12 -0000

--- v5
+++ v6
@@ -2,6 +2,14 @@
 ================================
 
 On the one hand you may object that it is an additional burden to write Matlab functions for the individual components of the force field. On the other hand, it gives you additional flexibility and you can perform simulations not directly possible with other standard molecular simulation packages.
+
+The potential energy (aka force field) of a general system of molecules of different species consists of three types of contributions
+
+1. Intramolecular interaction, i.e., interactions within each molecule
+
+2. Intermolecular interaction, i.e., interactions between molecules of the same species)
+
+3. Intermolecular interaction, i.e., interactions between molecules of different species)
 
 Source codes
 ------------

WikiPage Developers.ForceFields.Main modified by Burkhard Schmidt

Burkhard Schmidt — Wed, 28 Nov 2012 13:21:37 -0000

WikiPage Developers.ForceFields.Main modified by Burkhard Schmidt

Burkhard Schmidt — Wed, 28 Nov 2012 13:19:47 -0000

--- v3
+++ v4
@@ -6,11 +6,11 @@
 Source codes
 ------------
 
-* [Evaluation of potential function](https://sourceforge.net/p/trajlab/moldynsim/code/    HEAD/tree/trunk/Sources/pot_function.m)
+* [Evaluation of potential function](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/pot_function.m)
 
-* [Gradient vector of potential function](https://sourceforge.net/p/trajlab/moldynsim/code/    HEAD/tree/trunk/Sources/pot_grad.m)
+* [Gradient vector of potential function](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/pot_grad.m)
 
-* [Hessian matrix of potential function](https://sourceforge.net/p/trajlab/moldynsim/code/    HEAD/tree/trunk/Sources/pot_hess.m)
+* [Hessian matrix of potential function](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/pot_hess.m)
 
 Efficient implementation of gradient and Hessian crucially relies on [this function](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/pot_change.m)

WikiPage Developers.ForceFields.Main modified by Burkhard Schmidt

Burkhard Schmidt — Wed, 28 Nov 2012 13:18:55 -0000

--- v2
+++ v3
@@ -2,6 +2,17 @@
 ================================
 
 On the one hand you may object that it is an additional burden to write Matlab functions for the individual components of the force field. On the other hand, it gives you additional flexibility and you can perform simulations not directly possible with other standard molecular simulation packages.
+
+Source codes
+------------
+
+* [Evaluation of potential function](https://sourceforge.net/p/trajlab/moldynsim/code/    HEAD/tree/trunk/Sources/pot_function.m)
+
+* [Gradient vector of potential function](https://sourceforge.net/p/trajlab/moldynsim/code/    HEAD/tree/trunk/Sources/pot_grad.m)
+
+* [Hessian matrix of potential function](https://sourceforge.net/p/trajlab/moldynsim/code/    HEAD/tree/trunk/Sources/pot_hess.m)
+
+Efficient implementation of gradient and Hessian crucially relies on [this function](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/pot_change.m)
 
 Intramolecular
 --------------
@@ -12,4 +23,3 @@
 ---------------
 
 please read [here](Developers.ForceFields.inter)
-

WikiPage Developers.ForceFields.Main modified by Burkhard Schmidt

Burkhard Schmidt — Tue, 27 Nov 2012 20:15:51 -0000

--- v1
+++ v2
@@ -1,12 +1,15 @@
-About Force fields in MolDynSim
+About force fields in MolDynSim
 ================================
+
+On the one hand you may object that it is an additional burden to write Matlab functions for the individual components of the force field. On the other hand, it gives you additional flexibility and you can perform simulations not directly possible with other standard molecular simulation packages.
 
 Intramolecular
 --------------
 
-to be written
+please read [here](Developers.ForceFields.intra)
 
 Intermolecular
 ---------------
 
-to be written
+please read [here](Developers.ForceFields.inter)
+

WikiPage Developers.ForceFields.Main modified by Burkhard Schmidt

Burkhard Schmidt — Tue, 13 Nov 2012 08:57:03 -0000

About Force fields in MolDynSim ================================ Intramolecular -------------- to be written Intermolecular --------------- to be written