in addition to my previous message, you can got the last version of the code here
https://sites.google.com/a/electrostatics.fr/trjvoronoi/home
--------
Stéphane Abel, PhD
CEA Saclay DSV/IbItec-S/SB2SM & CNRS UMR 8221
Bat 528 Porte 11
Gif-sur-Yvette, F-91191 FRANCE
Phone (portable) : +33 6 49 37 70 60
________________________________________
De : ABEL Stephane 175950
Date d'envoi : vendredi 29 novembre 2013 14:05
À : AMBER Mailing List
Objet : [PROVENANCE INTERNET] [AMBER] RE : Volume calculation
hello,
you can try a tool developped by our lab called "trjvoronoi" to do what you want. However, you will need to convert your Amber trajectory file into dcd. please contact me "off-list' if you are interested
best
--------
Stéphane Abel, PhD
CEA Saclay DSV/IbItec-S/SB2SM & CNRS UMR 8221
Bat 528 Porte 11
Gif-sur-Yvette, F-91191 FRANCE
Phone (portable) : +33 6 49 37 70 60
________________________________________
De : Sanjib Paul [sanjib88paul.gmail.com]
Date d'envoi : vendredi 29 novembre 2013 13:47
À : AMBER Mailing List
Objet : [AMBER] Volume calculation
Dear Amber Users and Developers,
How to calculate volume of a
specific portion of a system? I want to calculate volume occupied by a
amino acid side chain of my system. Voronoi tessellation is a useful method
to calculate the volume. I have got many things on net about voronoi
tessellation, but not any useful algorithm, using which I can get volume vs
time of my AMBER trajectory. So, can anyone please give me any hint or link
from which I can overcome my problem.
Thanking you.
Sanjib Paul
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Received on Fri Nov 29 2013 - 05:30:03 PST
