[gmx-users] help for debye waller factor calcuations

[wangshaofeng at iae.ac.cn]

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