About the settings of the COLVAR in cp2k

[Marcella Iannuzzi]

Dear Kevin,

please check in the repository the examples among the tests to have some 
hints on how to use the reaction_path colvar.
For instance in 

cp2k/tests/SE/regtest-3-2/N3-rp_colvar.inp


Examples are also available for restraints and constraints, e.g.,

cp2k/tests/Fist/regtest-4/nh3_wat-restraint-fixd-4.inp

Regards

Marcella


On Tuesday, March 6, 2018 at 11:20:31 AM UTC+1, Kevin Chiang wrote:
>
> Dear all:
>
> I'm a cp2k user that wants to use this program to perform enhanced 
> sampling techniques for some reaction paths.
> As I read the manual, I found that the COLVAR of the system can be set as 
> the reaction path via the keyword "REACTION_PATH"
> Nevertheless, I still cannot get it after reading the texts in the manual. 
> Could anyone teach me how to use this command? I want to know not only the 
> specification of the COLVAR but also the way to set up the constraints (and 
> restraints). 
> Thank you for the help.
>
> Kevin
>
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