[gmx-users] Memory requirement to store trajectories
symashayak at gmail.com
Thu Apr 11 20:30:35 CEST 2013
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.
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