ProtoMol ToDoList / NiceToHaveList
===================================

(+)  SourceForge Home Page update

(+)  Fix Brent's Method:

     The method of finding minima of dihedral functions needs a lot of work.  One
     possible solution would be to find an optimized library that does this.  e.g.
     fftw.



(+)  Units:

     Unit conversion and possibility to assign units to values/struct/class.


(+)  Testunit:

     Test unit with a set of test which should never fail.


(+)  mailing-list:

     Mailing-list for users developers, admins, etc.

(+)  Validate random velocity function:

     We have shown that for small molecules ( <100 atoms) the temperature 
     {and therefore kinetic energy} can very greatly at each MC step because the
     random sampling of velocities from the GAUSSIAN distribution is not
     sufficiently large to approximate the proper distribution. Thierry has
     introduced a simple rescaling random velocity function. We are awaiting
     input from Dr. McGinn as to the viability of such a rescaling... 

(+)  Determine correct method for computing the temperature.

     Currently, the temperature is set to use (3N-3) DOF.  This should probably
     be (3N) in general and possibly remove 3 DOF if linear and/or angular
     momentum are removed.  There are numerous issues involved with implementing
     this as well as what to do for methods that do not conserve momentum. (e.g.
     MG).

(+)  Update README file to show correct compilation options.