[gmx-users] BD and SD equations
Marcelo A. Carignano
cari at northwestern.edu
Fri Jul 8 17:36:00 CEST 2011
Hi all,
Stochastic dynamics is described in section 3.8 of the Manual (v. 4.5)
Equation 3.108 is dimensionally incorrect, or at least I cannot
understand it.
Left hand side is a force, and the first term on the right hand side
has a missing length in the numerator to be a force.
This is according to the definition of xi, right below the equation,
as having units of 1/ps.
Brownian dynamics, described in section 3.9, also has a problem
(again, in my opinion)
gamma is defined as mass/xi, but it is using gamma=mass*xi that we can
recover the two terms of the SD case
(still with the wrong dimensions)
Could anyone clarify this to me? Many thanks
M. Carignano
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