[gmx-developers] Change restraints in run-time?
David van der Spoel
spoel at xray.bmc.uu.se
Tue Nov 19 12:35:08 CET 2002
On Tue, 2002-11-19 at 11:56, Gerwin de Haan wrote:
> Hi all,
> Every n md steps i like to make changes to (distance,angular) restraints, that
> is: add, remove or change restraints. Since the data of these restraints is
> located in the t_topology structure, I wondered if it is possible to do this
> by just adding information in this structure. I expect problems here since
> this structure is kept staticly(?) during simulation.
> I suspect that I have to hack a workaround to get these restraints somewhat
> dynamic. Honestly, i would not like to touch the internal force calculations,
> but simply stick to a more higher level. Am I overlooking essential
> information here (is pull code relevant?), or is something just not possible?
You want to include all possible restraints in the toplogy and then
dynamically turn them off and on. Not entirely trivial, but easier then
modifying the topology structure.
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 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-developers