[gmx-users] help for debye waller factor calcuations

Zhang Chi zhangchi at student.ethz.ch
Fri Feb 15 12:58:24 CET 2019

"gmx msd" is the command you need to use.

DWF is defined as MSD at caging time. first define a caging time of your material, and then take MSD corresponds to it. 

see this literature https://pubs.acs.org/doi/10.1021/acs.macromol.6b00121

Chi Zhang
PhD candidate, ETH Zurich

From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [gromacs.org_gmx-users-bounces at maillist.sys.kth.se] on behalf of wangshaofeng at iae.ac.cn [wangshaofeng at iae.ac.cn]
Sent: Monday, February 11, 2019 8:06 AM
To: gromacs.org_gmx-users
Subject: [gmx-users] help for debye waller factor calcuations

Dear all,

I am trying to calculate mean square relative displacement (MSRD), debye-waller factor, of single or multiple scattering of EXAFS spectra. Can any expert introduce how to calculate them using gromacs tools or some other tools?

Any help is appreciated.


Shaofeng Wang
Email: wangshaofeng at iae.ac.cn
Key Laboratory of Pollution Ecology and Environmental Engineering
Institute of Applied Ecology
Chinese Academy of Sciences

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