Broken Structure after reverting coarse-grained system to all-atom system

From: Rabeta Yeasmin (
Date: Mon Jul 09 2018 - 13:38:42 CDT


I have a protein-lipid system that I converted to a coarse-grained system
using residue-based coarse-graining method and run Steered MD and umbrella
sampling. After running around 350ns, I have reverted the last structure of
all windows to the all-atom system using the reverse-residue-based
coarse-gaining method. But I found the protein and lipid structure are
broken in the all-atom system. Is that am a usual thing?

Rabeta Yeasmin

This archive was generated by hypermail 2.1.6 : Mon Dec 31 2018 - 23:21:15 CST