[gmx-users] help for debye waller factor calcuations
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
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
Subject: [gmx-users] help for debye waller factor calcuations
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.
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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