From: Sterling Paramore (paramore_at_hec.utah.edu)
Date: Tue May 30 2006 - 11:46:57 CDT
If you're doing NVE dynamics, then yes. However, since you're most
likely using a thermostat, some of the work done on the system gets
converted into heat which is then transferred to the thermostat degrees
of freedom.
-Sterling
Pijush Ghosh wrote:
> Dear SMD Experts
>
> In NAMD and from concept of statistical mechanics is it logical to
> conclude that the area under the Force-Displacement curve for a
> protein is equal to the difference in the initial (t=0) and final
> (t=T) total energy(bonded + nonbonded) ?
>
>
>
> I would appreciate any discussion on this.
>
>
>
> Pijush Ghosh
>
> PhD Student
>
> Department of Civil Engineering
>
> North Dakota State University
>
> Fargo. ND. 58105. USA
>
> Phone:
>
> 701-231-6491(Lab)
>
> 701-231-4341(Res)
>
>
>
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