On 7/8/12 9:39 AM, siddhant jain wrote:
Thanks Justin
Also I wanted to ask that to know my structure which has minimum energy, can
I take the corresponding values of principle components, look at the time at
which they occur simultaneously, and hence note the structure corresponding
to that time. Will it be reasonable enough or its vague.
You can certainly identify structures within different regions of the free
energy surface in this way. Just be careful about saying any structure has a
particular "energy" value, since this can mean a number of different things.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
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://lists.gromacs.org/mailman/listinfo/gmx-users
* Only plain text messages are allowed!
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
