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

[K.A. Feenstra]

David van der Spoel wrote:
> 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 
[...]
> 
> 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.

Do note that your forces will no longer be conservative, i.e. you might
generate (or lose?) energy.


-- 
Groetjes,

Anton
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|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Vrije Universiteit Amsterdam |
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