[gmx-users] Question about distance restraints, energy minimization and time averaging.

[Erik Marklund]

Hi,

I'm not sure if I understand exactly what you meen, but since there's no 
time propagation during energy minimization, time-averages don't make 
much sense.

Erik

Arthur Roberts skrev:
> Hi, all,
>
> This is probably a very simple question.  Does time averaging apply,
> when distance restraints are used during energy minimization (steepest
> descent or conjugate gradient)?  Your input would be greatly
> appreciated.
>
> Art Roberts
>
> Dr. Arthur Roberts, Ph.D.
> University of California, San Diego
> Skaggs School of Pharmacy and Pharmaceutical Sciences
> 9500 Gilman Drive #0703
> La Jolla, CA 92093-0703
>
> email: aroberts99163 at yahoo.com
> cell: 206-850-7468
> skype=aroberts92122
>
>
>


-- 
-----------------------------------------------
Erik Marklund, PhD student
Laboratory of Molecular Biophysics,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,    75124 Uppsala, Sweden
phone:    +46 18 471 4537        fax: +46 18 511 755
erikm at xray.bmc.uu.se    http://xray.bmc.uu.se/molbiophys