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

[Gerwin de Haan]

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?

Gerwin de Haan
gerwin at mindbus.nl