"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-boun...@maillist.sys.kth.se
[gromacs.org_gmx-users-boun...@maillist.sys.kth.se] on behalf of
wangshaof...@iae.ac.cn [wangshaof...@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.
Best,
Shaofeng Wang
Ph.D
Email: wangshaof...@iae.ac.cn
Key Laboratory of Pollution Ecology and Environmental Engineering
Institute of Applied Ecology
Chinese Academy of Sciences
China
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