[gmx-users] Where are equilibrium values stored?
David van der Spoel
spoel at xray.bmc.uu.se
Wed Aug 4 09:52:38 CEST 2004
On Tue, 3 Aug 2004 j.m.shy+csuohio.edu at sims.csuohio.edu wrote:
>I'm writing a program to work with Gromacs and, since I'm a relatively new user, perhaps someone can
>tell me what variables equilibrium bond angles, bond lengths, and equilibrium dihedral angles are
(data structures in include/types/idef.h)
>Also, am I correct to assume that these values, once they are read in (from, for example, a .tpr file), are
>modified during an optimization such as that performed by do_lbfgs? If so, where exactly (in do_lbfgs)?
The references are not modified by the program, only the coordinates.
>Any and all help is much appreciated.
>gmx-users mailing list
>gmx-users at gromacs.org
>Please don't post (un)subscribe requests to the list. Use the
>www interface or send it to gmx-users-request at gromacs.org.
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
More information about the gromacs.org_gmx-users