[gmx-users] atom_id & respective force on it: where are they stored?
spoel at xray.bmc.uu.se
Fri Oct 22 21:11:53 CEST 2004
On Fri, 2004-10-22 at 18:15, Pradip Kumar Biswas wrote:
> can anybody please let me know where (I mean in which structure type &
> in which variable therein) in the Gromacs program the atom_id and the
> total forces on them are stored (before making the move in the
> integration step)? i was looking at t_forcerec structure & the force.c
> program but yet to figure out where the individual forces are summed up
> and stored against each atom_id.
There is an array force in the do_md routine which is number from 0 to
> Pradip K Biswas.
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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
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