Hi OpenMM,
Is there a way to remove a custom force from a system once it's added or do I have to create a new system and simulation object? Alternatively, is there a way to modify the parameters of a force, for example between two bonds BondForce, after it's added to the system? I have an application where I need to turn on and off restraints over and over again and run short simulations each time.
Thanks!
Dan
removing force from system
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Peter Eastman
- Posts: 2544
- Joined: Thu Aug 09, 2007 1:25 pm
Re: removing force from system
You can do both. To remove the force, call removeForce() on the System. Note that this won't affect any existing Contexts unless you call reinitialize() on them. Until you do that, they'll continue to apply the force.
All force classes have methods to modify their parameters. For example, you can call setBondParameters() on a HarmonicBondForce to change the parameters of a single bond. This too will not affect existing Contexts unless you reinitialize them, or alternatively call updateParametersInContext() on the Force. The latter is much less expensive.
All force classes have methods to modify their parameters. For example, you can call setBondParameters() on a HarmonicBondForce to change the parameters of a single bond. This too will not affect existing Contexts unless you reinitialize them, or alternatively call updateParametersInContext() on the Force. The latter is much less expensive.