On 16/05/2012 12:28 PM, kevin wrote:
Hi, everyone.
It is my first use of Gromacs <http://lammps.sandia.gov/> and I am
looking for a numerical scheme for one specific constrained SDE, the
constrain is a macroscopic one, i.e., overdamped Langevin(Brownian
dynamics) equations with an equality constraint which is expressed in
form of expectation(or moment of n-th order). This is unlike the
common 'micro' constraint(simply function in terms of variable in SDE)
. I can not find such a subrountine for solving constrained SDE in MD
codes in Gromacs <http://lammps.sandia.gov/>. I see there is an
algorithm called "SHAKE" or "RATTLE "which and it seems they could
implement Langevin(or Brownian) dynamics with constraints. If
convenient, could anyone help to point out which subroutine is
specific for implementing SHAKE/RATTLE? Thanks in advance.
Various files in src/mdlib/ deal with these kinds of algorithms.
Mark
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