Hi, everyone.
It is my first use of Gromacs 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.
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.
Kevin Len
Department of Materials Science
Fudan University
220 Handan Road Shanghai, CHINA, 200433--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
