[gmx-users] Memory requirement to store trajectories
David van der Spoel
spoel at xray.bmc.uu.se
Thu Apr 11 21:06:45 CEST 2013
On 2013-04-11 20:30, Sikandar Mashayak wrote:
> I would like to determine an estimate of hard disk space required to
> perform a typical MD simulation using gromacs. To do so, I am thinking of
> first finding how many bytes are required to store single atom's position,
> velocity and force in .trr file for a single frame, and then determine
> total bytes required by multiplying it by total number of atoms and
> required number of time-frames for a given system.
> So, can anyone give me an estimate of number of bytes required to store
> single atom's position, velocity and force in .trr file of gromacs? Also
> please suggest me if there is any other better approach to determine an
> estimate of hard disk space required.
grompp prints it for you if it is more than a certain amount (2 Gb I think).
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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