vidhya sankar wrote:
Dear justin,
Thank you for your previous patient reply
When i use trjconv tool using -b & -e option i have got the number of
intermediate structures. for the selected time interval
i have used the pdb of first and last (obtained throug trjconv) in
g_morph tools to get linearly interpolated structure . there also i have
got 23 different linearly interpolated structure can i compare these
two set of pdb (obtained through trjconv and g_morph tools) .
will the time factor match ? .because g_morph shows time factor
according to -ninterm flags which is actually different from actual .trr
files obtained through Dynamics. is it possiblie to compare.
also g_morph tool does not take ant time as input. .but .xvg file
(output) shows time factor. as one of variable
I am eagerly expecting your reply.
Thanks in advance
I doubt there is any relationship between the structures extracted by trjconv
and those produced by g_morph, since the structures from dynamics will be those
produced by the actual forces in the simulation and the structures from g_morph
will be unphysical intermediates based on simple linear interpolation.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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 [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
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 [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
