Project ID: plumID:22.015
Name: Enhancing the Inhomogeneous Photodynamics of Canonical Bacteriophytochrome
Archive: https://github.com/jakryd/plumed-eggs/raw/master/acs.jpcb.2c00131/acs.jpcb.2c00131.zip
Category: bio
Keywords: photodynamics, bacteriophytochrome, variationally enhanced sampling
PLUMED version: 2.8
Contributor: Jakub Rydzewski
Submitted on: 29 Mar 2022
Publication: J. Rydzewski, K. Walczewska-Szewc, S. Czach, W. Nowak, K. Kuczera, Enhancing the Inhomogeneous Photodynamics of Canonical Bacteriophytochrome. The Journal of Physical Chemistry B. 126, 2647–2657 (2022)

PLUMED input files

File Compatible with
acs.jpcb.2c00131/plumed-bphp-ves.dat tested on v2.8 tested on master
acs.jpcb.2c00131/plumed-bv-ves.dat tested on v2.8 tested on master

Last tested: 22 Jun 2022, 17:12:56

Project description and instructions
Input files for PLUMED 2.8 to run variationally enhanced sampling on bacteriophytochrome-biliverdin complexes in the red and far-red photoactive states. Simulations use the VES module. VES needs to be enabled when configuring the compilation of PLUMED by using the “–enable-modules=ves” flag. PDB ID red; PDB ID far-red; AMBER03 FF.

Submission history
[v1] 29 Mar 2022: original submission

Badge
Click on the image below and get the code to add the badge to your website!
plumeDnest:22.015