From: Jerome Henin (jhenin_at_cmm.chem.upenn.edu)
Date: Wed Mar 11 2009 - 09:18:14 CDT
Hi,
The decoupled case in Darve 2001 does not have much to do with ABF.
Actually, that paper only mentions ABF in its last paragraph, where it
states the basic idea. The decoupling methods were abandoned early on
in favor of ABF.
Jerome
On Wed, Mar 11, 2009 at 4:59 AM, liupeng012
<liupeng012_at_mail.nankai.edu.cn> wrote:
>
> Hi!
> Everyone!
> I encounte some problem about the ABF!
>
> in the paper
>
> Calculating free energies using average force
> Eric Darve,J. Chem. Phys., Vol. 115, No. 20, 22 November 2001
>
> i get comfused ！
> In the section :C decoupled degrees of freedom
>
> i want to kown
> what's the coupled and decoupled cases corresponded to !!
>
> In a constrained simulation , dxi/dt=0,d2xi/dt2=0; i see it is
> decoupled. xi is not deponded any other coordinate and momentum.
>
> In the another case, assume the motion of xi is random and approxinately
> adiabatic.
> what is the partition function?
>
>
>
> 2009-03-08
> ________________________________
>
> 2009-03-11
> ________________________________
> liupeng012
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:52:28 CST