Olga Ivchenko wrote:
Hi Leila,
I am also have a task to calculate H-bonds frequency through the over
all trajectory in gromacs. Please can you send me Justin's script. If he
does not mind.
I have several analysis scripts available to the public on my website:
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/scripts.html
-Justin
Yours sincerely,
Olga
2010/11/29 leila karami <karami.lei...@gmail.com
<mailto:karami.lei...@gmail.com>>
Dear Mark and gromacs users
thanks for your time and consideration.
you said by multiplying the existence functions for hbonds between protein and water and the hbonds between water
and DNA, then using Justin's script, I can obtain percentage each water medited hydrogen bond during trajectory.
and also you said I need to create a corresponding index file too.
I don't know where should I start for multiply two existence functions?
please explain about it more.
any help will highly appreciated.
--
Leila Karami
Ph.D. student of Physical Chemistry
K.N. Toosi University of Technology
Theoretical Physical Chemistry Group
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--
========================================
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
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