I did it by hands in subroutine dynamics_modyle. I was calculating cascade in SiC. If it's interestinf, I've attached function. If you uncomment lines startsing from ! gds, it will initialise velosity of the particle number 100 with velocity corresponding to energy 100 eV. It's not a regular way, but if you need few calculation, it could work.
Best, German Samolyuk, ORNL, USA PS; It's for version 4.1.1 On Mon, Jul 12, 2010 at 1:24 PM, Norbert Nemec <Norbert.Nemec.List at gmx.de> wrote: > Hi there, > > is there any way to specify initial velocities for a MD run? From what I see, > only thermalization or zero velocites are possible. > > Ultimately, I want to do simulate a scattering process of two molecules. > > If this is not possible, I would consider implementing it. Does anyone have > specific ideas about that? > > Greetings, > Norbert > -- > GMX DSL: Internet-, Telefon- und Handy-Flat ab 19,99 EUR/mtl. > Bis zu 150 EUR Startguthaben inklusive! http://portal.gmx.net/de/go/dsl > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- A non-text attachment was scrubbed... Name: dynamics_module.f90 Type: text/x-fortran Size: 45720 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100713/62ca6805/attachment-0001.bin
