vivek sharma wrote:
Hi Justin,
I think my query is very basic regarding GROMACS, so I am mailing you
individually instead of using mailing list.
Basic or not, please keep all Gromacs-related correspondence on the gmx-users
list.
My query is ...
How does gromacs proceed ?
On what basis (parameters) it decides the next frame ?
Read about the algorithm in the manual.
and, what is the target of trajectory means where it is leading to ? is
it energy minimization or something else.
The target of the trajectory is whatever is of interest. As for whether or not
you can force that to happen...
"Energy minimization," strictly speaking, is a preparatory step that attempts to
remove bad contacts from the system. In a sense, one can think of natural
phenomena as seeking a global energy minimum, which is what we would like to see
happen in many cases.
-Justin
I am from an engineering background.
With Thanks,
Vivek
--
========================================
Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
