Sarah Alamdari^1*, Jim Pfaendtner^1*

1 Dept. of Chemical Engineering, University of Washington, Seattle 98195-1750, USA

* Corresponding authors emails: salamda1@uw.edu, jpfaendt@uw.edu

DOI10.24435/materialscloud:3t-b1 [version v1]

Publication date: Jun 22, 2020

How to cite this record

Sarah Alamdari, Jim Pfaendtner, Impact of glutamate carboxylation in the adsorption of the alpha-1 domain of osteocalcin to hydroxyapatite and titania, Materials Cloud Archive 2020.65 (2020), doi: 10.24435/materialscloud:3t-b1.

Description

This record contains files necessary to reproduce enhanced sampling well-tempered metadynamics (wtMTD) and parallel tempering metadynamics in the well-tempered ensemble (PT-MetaD-WTE) simulations in PLUMED using GROMACS 2018.3.

Materials Cloud sections using this data

Files

File name	Size	Description
nest.zip MD5md5:2be450904fa082c9d5b54459509e921d	21.4 KiB	This file contains all the plumed files necessary to run enhanced sampling jobs described in the corresponding paper
README MD5md5:93078471f79cb5f4c95ce94c20dfc781	489 Bytes	README file with a description of the contents of the files uploaded

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

biomineralization molecular dynamics metadynamics biomimetics