[gmx-users] Reconstruction of atomistic details from coarse-grained-structures

[carlos.navarro87 at gmail.com]

Hi James,
There is a nice method (developed by Dr. Tsjerk A. Wassenaar) to reconstruct the atomistic structure from a CG structure.
Here is the respective tutorial http://md.chem.rug.nl/index.php/tutorials-general-introduction/others#Backward (from the MARTINI group), and here is the paper of the back mapping method:
http://pubs.acs.org/doi/abs/10.1021/ct400617g
Hope this helps.
Best,
Carlos
-- 

Carlos Navarro Retamal
Ingeniero en Bioinformática
Ph. D (c) en Ciencias Aplicadas.
Centro de Bioinformática y Simulación Molecular
Universidad de Talca
Av. Lircay S/N, Talca, Chile 
T: (+56) 712201 798
E: carlos.navarro87 at gmail.com o cnavarro at utalca.cl

On March 17, 2016 at 11:07:48 AM, James Starlight (jmsstarlight at gmail.com) wrote:

Dear Gromacs users!  

I wonder to ask for some suggestions about possibility of the CG to  
full atomistic conversion of sample pdb files extracted from the CG  
(Martini based) md trajectories. I will be especially thankful for any  
kind of the useful tutorial focused on the subject.  

Thanks for help in advance!  

J.  
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