VMD-L Mailing List

From: Kirby Vandivort (kvandivo_at_ks.uiuc.edu)
Date: Mon Mar 25 2013 - 15:37:55 CDT

On 03/25/2013 07:06 AM, WuChaofu wrote:
> Dear vmders,
> I try to use the backmapping of CGTools, namely, to generate an atomistic model
> from an CG model. However, I can not find the underlying theory to do so for
> CGTools. Could you give me some explanations, please?
> Chaofu Wu
> xiaowu759_at_hotmail.com <mailto:xiaowu759_at_hotmail.com>

Chaofu,

http://www.ks.uiuc.edu/Research/vmd/plugins/cgtools/ gives some additional
detail on doing reverse coarse graining, including references to journal
articles discussing this topic. Specifically, refer to the section entitled:
Reverse Previously RBCG Model Back To All-Atom. Briefly, when you create a
coarse grain model using Residue Based Coarse Graining, a data file is created
that stores required mapping information that can then be used during the
conversion from CG to all atom. 

-- 
Kirby Vandivort                      Theoretical and
Senior Research Programmer            Computational Biophysics
Email: kvandivo_at_ks.uiuc.edu          3061 Beckman Institute
http://www.ks.uiuc.edu/~kvandivo/    University of Illinois
Phone: (217) 244-5711                405 N. Mathews Ave
Fax  : (217) 244-6078                Urbana, IL  61801, USA