Re: CCL:MD or MC

[Rafael Iosef Najmanovich Szeinfeld {S <szeinfel # - at - # snfma1.if.usp.br>]

 	There's a serious difference between Monte Carlo (MC) and Molecular
 Dynamics (MD), in fact I consider them as two complementar methods.
 	In a MC simulation you must neglect the first configurations
 usually 10 Monte Carlo Steps (one MCS may be defined as N configurations
 where N is number of degrees of freedom, you can think about it as a unit
 of time) so to ensure that your data comes from equilibrium configurations
 (independent of the initial condition).
 	In a MD simulation you have to solve numerically the equations of
 movement for each atom using a time-consuming hamiltonian (because the
 potencial term accounts for all the other atoms), so the total simulation
 time may be to short to arrive equilibrium.
 	Concluding, if you want to study equilibrium properties then you
 must choose MC while if you want to study non equilibrium properties
 (strongly dependent on your initial conditions) then you must choose MD.
 	Sincerly yours,
 				Rafael.
 *---------------------------------------------------------------------------*
 *Rafael Iosef Najmanovich Szeinfeld   |SMAIL: Depto. de Bioquimica - B10 INF*
 *Dept. Biochemistry  -Chemistry Inst. |       Universidade de Sao Paulo     *
 *Dept. Math. Physics -Physics Inst.   |       Av. Prof. Lineu Prestes 748   *
 *University of Sao Paulo              |       CEP 05508-900                 *
 *E-MAIL : szeinfel # - at - # snfma1.if.usp.br   |       Sao Paulo - SP - Brazil
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