[gmx-users] Memory requirement to store trajectories

[Mark Abraham]

Do a short simulation that will be representative. Measure. Use
multiplication.

Mark


On Thu, Apr 11, 2013 at 8:30 PM, Sikandar Mashayak <symashayak at gmail.com>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
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