[gmx-users] un-coupled simulations and traj recovery

Giorgos Karvounis gk237 at cam.ac.uk
Wed May 14 12:12:01 CEST 2003

Which parameters exactly would you need in addition to the ones already
in the output files (i.e. .trr and .edr)?



Dear Anton,

at this first stage , we only need the coordinates ( rvec x [ atom ] )
and we get them from trr. The velocities are of minor concern for the
time being.
I have to mention that we hacked the code so that we can use the
coordinates as the input to our algorith on the fly! So basically, we
take those rvec x[ ]'s of protein and water and we analyse them. But ,
you can imagine that if those are different, which is the case in
coupled simulations, the results of our analysis will always be
different too. This is why i need the exact reproduction of coordinates.



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