I have performed a MD simulation with gromacs 4.0.7 the system that I
have simulated contain 1000 atomes and now in order to compute
intermediate scattering function
F(q,t)=1/N<∑_(i=1)^N〖exp(-iq.(r_i (t)-r_(i(0))> I need to compute (ri
(t)-ri(0)) for all atomes and all times. how can I do this? mean
square of this term gives us mean square displacment and the gromacs
can do it by using g_msd is there any command that give us .(ri
(t)-ri(0)) and not mean squre of it?
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
