[gmx-users] MD and incoherent QENS data

Ester Chiessi ester.chiessi at uniroma2.it
Tue Nov 25 10:34:01 CET 2003

Hi all.

We're interested in the comparison between the results of molecular dynamics
simulations and of incoherent quasi-elastic neutron scattering experiments
performed on our system.

Could you indicate us any available software tools to reproduce the measured
scattering intensity by the MD trajectories?

(We have to calculate the self-part of the van Hove correlation funtion, its
spatial Fourier transform and finally the time Fourier transform of the
resulting function. Is it possible to perform these steps by using the Gromacs
analysis routines?)

We're using Gromacs in the  3.1.4 version.

Thanks in advance


Ester Chiessi
Dipartimento di Scienze e Tecnologie Chimiche
Universita' di Roma "Tor Vergata"
Via della Ricerca Scientifica
00133 Roma (Italy)
e-mail: ester.chiessi at uniroma2.it
Phone: 39*6*72594462

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