[gmx-users] MD and incoherent QENS data

[Ester Chiessi]

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


--
Ester Chiessi
Dipartimento di Scienze e Tecnologie Chimiche
Universita' di Roma "Tor Vergata"
Via della Ricerca Scientifica
00133 Roma (Italy)
http://www.stc.uniroma2.it/cfmacro/cfmacroindex.htm
e-mail: ester.chiessi at uniroma2.it
Phone: 39*6*72594462
       39*6*72594874
Fax:39*6*72594328