Difference between revisions of "Tutorial"

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(NOTE: the tutorial is under construction)
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*** [[Tutorial:Getting started: Compiling MSL with external libraries|Getting started: Compiling MSL with external libraries]]
 
*** [[Tutorial:Getting started: Compiling MSL with external libraries|Getting started: Compiling MSL with external libraries]]
 
*** [[Tutorial:Getting started: Compiling your own programs in MSL|Getting started: Compiling your own programs in MSL]]
 
*** [[Tutorial:Getting started: Compiling your own programs in MSL|Getting started: Compiling your own programs in MSL]]
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* '''Download topology/parameter files'''
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*** [[Tutorial: Download CHARMM topology and parameter files]]
  
 
* '''Molecular objects: atoms, residues, chains...'''
 
* '''Molecular objects: atoms, residues, chains...'''

Revision as of 19:33, 30 May 2012

NOTE: the tutorial is under construction

The tutorial is a collection of articles that illustrate specific features of MSL. Each article explains example programs found in the examples/ subdirectory. Previous knowledge of C++ is assumed.

  • Calculating Molecular Properties and Energies
    • Calculating Solvent Exposed Surface Area
    • Calculating CHARMM Energies
    • Using Statistical Potentials in MSL




  • Interfacing with R
    • Calling R from within MSL (including passing data back and forth)
  • Cartesian Minimization
    • Minimization of a simple System of atoms