[CP2K:1302] multiple force_eva run with different colvar restraints

Laino Teodoro teodor... at gmail.com
Wed Aug 27 14:18:21 UTC 2008


Dear Jun,
it is not possible since by definition restraints are applied at the  
MD level.. and your MD will be performed globally (i.e. on one system  
combination
of the two states).
What you want is to add maybe a classical term (like a bond) to your  
force_eval.. this makes everything more
complicated but in principle feasible.
good luck!
Teo


On 27 Aug 2008, at 15:55, Jun wrote:

> exactly the same restraints. Does anybody know how to specify the
> restraints separately?

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