[gmx-users] Memory requirement to store trajectories

[David van der Spoel]

On 2013-04-11 20:30, Sikandar Mashayak wrote:
> Hi
>
> 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.
>
> Thanks
> Sikandar
>
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