[CP2K:3665] reaction coordinate constrained MD

Sandeep Kumar Reddy kuma... at gmail.com
Sat Dec 10 19:23:29 CET 2011


>From the information you have provided, nothing is clear to me. Which
method would you like to use, umbrella sampling or  Thermodynamic
integration ?

If you can tell me this, i may help you.


Regards,
Sandeep


On Sat, Dec 10, 2011 at 8:59 PM, Ross, Sun <sunshou... at yahoo.com.cn>wrote:

> Hi everybody,
> Could anyone tell me how to get free energy with constrained MD?
> The input file in &MOTION like this:
>
>  &CONSTRAINT
>   &COLLECTIVE
>     COLVAR 1
>     INTERMOLECULAR
>     TARGET [angstrom] 1.2
>     TARGET_GROWTH [angstrom] 0.01
>     TARGET_LIMIT [angstrom] 3.0
>   &END COLLECTIVE
>  &END CONSTRAINT
>
> Thank you in advance.
> Best regards,
> sun
>
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