Re: [gmx-users] recalculating .trr from .xtc

2013-10-15 Thread XAvier Periole
Interactions will be off, especially the bonded terms. On Oct 15, 2013, at 7:21, Mark Abraham mark.j.abra...@gmail.com wrote: Also, the precision was selected when the xtc file was written, ie in the mdp file. Mark On Oct 15, 2013 3:24 AM, Justin Lemkul jalem...@vt.edu wrote: On

Re: [gmx-users] recalculating .trr from .xtc

2013-10-14 Thread Justin Lemkul
On 10/14/13 7:56 PM, Leandro Bortot wrote: Dear GROMACS users, Does anyone know how significant is the difference between the original .trr file from a simulation and a recalculated .trr from a whole system .xtc (mdrun -rerun traj.xtc -o traj.trr)? I mean... do you know how big

Re: [gmx-users] recalculating .trr from .xtc

2013-10-14 Thread Mark Abraham
Also, the precision was selected when the xtc file was written, ie in the mdp file. Mark On Oct 15, 2013 3:24 AM, Justin Lemkul jalem...@vt.edu wrote: On 10/14/13 7:56 PM, Leandro Bortot wrote: Dear GROMACS users, Does anyone know how significant is the difference between the