[gmx-users] recalculating .trr from .xtc
mark.j.abraham at gmail.com
Tue Oct 15 07:21:25 CEST 2013
Also, the precision was selected when the xtc file was written, ie in the
On Oct 15, 2013 3:24 AM, "Justin Lemkul" <jalemkul at 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
>> "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 would be the error induced by this
>> "recalculation" procedure?
>> I'm not interested in calculating autocorrelation functions. Most of
>> my analysis are related to the atom positions over time and free energy
> Position-related quantities should be impacted very little. Given that
> you can't acquire precision though, I see no point in even generating a
> .trr file - the .xtc has the same information while occupying less disk
> Justin A. Lemkul, Ph.D.
> Postdoctoral Fellow
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 601
> University of Maryland, Baltimore
> 20 Penn St.
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> jalemkul at outerbanks.umaryland.**edu <jalemkul at outerbanks.umaryland.edu> |
> (410) 706-7441
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