[gmx-users] RE:directed trajectories

lloyd riggs lloyd.riggs at gmx.ch
Mon Mar 29 15:20:25 CEST 2010

Dear Folks,

I am new to posting here.  In any case, I wanted to set initial trajectories for two large macromolecules.  Basically I am using gromacs for several things, on would be simple energy calculations.  For this I wanted to take to proteins, or protein and larger ligands and set an initial trajactory for these in the solvent so that they collide in a specific way based on Docking, other things etc...as a quick and dirty type run.

Does anyone have a really simple protocol,

such as a) input output
        b) input output,  etc...

I have read several things in the manual that state this is possible, but I wanted to avoid a day of trying to get it to work, and just get it to work quickly.


Stephan Watkins
GMX DSL: Internet, Telefon und Entertainment für nur 19,99 EUR/mtl.!

More information about the gromacs.org_gmx-users mailing list