Talk:Force field (chemistry)

message: Can anyone explain what is the difference between the "first" and the "second"-generation force fields?  In my opinion, there are no fundamental differences.Biophys 17:59, 2 November 2006 (UTC)
thread_title: Second-generation forcefields

message: There are numerous "statistical" and other empirical scoring functions  that are applied for ligand docking, modeling of protein folding, or protein design. An example of those are functions implemented in Rosetta@home.  These  functions are usually treated as something different from force fields in chemistry.  But I am not so sure.  They also often implement 6-12 potentials and represent potential energy in a certain approximation (but all force fields are approximate).  Still, such functions probably need a separate Wikipedia article. Any opinions?Biophys 17:59, 2 November 2006 (UTC)
thread_title:  Empirical scoring functions 

message: This is usually "force field", for example in the Encyclopedia of Computational Chemistry.Biophys 19:11, 2 November 2006 (UTC)
thread_title:  Forcefield or force field?

message: I wrote new version of Deficiencies section.  Feel free to edit minor things. If there are significant questions or disagreements, please let me know here. This is a complicated question that may need a serious discussion. I wrote this based on my protein modeling experience. Biophys 02:28, 3 November 2006 (UTC)
thread_title: Deficiencies

message: To consider EVB theory as part of force field calculations seems quite strange. At least VB-theory was developed as early as 1928 by Linus Pauling and is considered as molecular orbital theory (see page Valence Bond Theory). As far as I understand the EVB-thoery set up an Hamiltion and the result of solving the equations give a wave function. These are typical characteristics of molecular orbital theory.  —Preceding unsigned comment added by 212.123.91.18 (talk) 13:58, 18 August 2008 (UTC)
thread_title:  Is EVB a force field? 

message: Someone included the following text some time ago (it is removed in current version):
However, the above view seems to overlook the need for free energy calculations and the fact that there is an enormous compensation due to solvation effects and entropic effect that lead to the final small interaction energies Schutz CN. and Warshel A. 2001. What are the dielectric "constants" of proteins and how to validate electrostatic models? Proteins 44: 400-417. . Proper force fields with parameters that approximate the correct quantum mechanical interaction energies (including three-body effects, which are modeled in polarizable force fields) should reproduce quite accurately the observed free energies of interaction once the calculations are done with the complex solute/solvent system and with proper free energy calculations.
Please explain what you wanted to tell. Thanks.Biophys (talk) 14:36, 23 April 2009 (UTC)
thread_title: A question

message: "The typical parameter set includes values corresponding to the effective spring constant for each potential" (Parametrization section) Can any body explain it more?  —Preceding unsigned comment added by Phoenixinsilico (talk • contribs) 07:46, 3 July 2010 (UTC)
thread_title: Spring constant

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