[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
If you can tell me this, i may help you.
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:
> COLVAR 1
> TARGET [angstrom] 1.2
> TARGET_GROWTH [angstrom] 0.01
> TARGET_LIMIT [angstrom] 3.0
> &END COLLECTIVE
> &END CONSTRAINT
> Thank you in advance.
> Best regards,
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