[gmx-developers] Change restraints in run-time?

[David van der Spoel]

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.


-- 
Groeten, David.
________________________________________________________________________
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
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