[gmx-users] regarding the size of xtc file

Nikhil Maroli scinikhil at gmail.com
Thu Dec 10 06:27:51 CET 2015

Hi Justin,

this is the screen ouput of the gmx check

# Atoms  61151
Precision 0.001 (nm)
Last frame       1000 time 100000.000

Item        #frames Timestep (ps)
Step          1001    100
Time          1001    100
Lambda           0
Coords        1001    100
Velocities       0
Forces           0
Box           1001    100
Reading file md_0_1.tpr, VERSION 5.1 (single precision)

and tex file gives
\subsection{Simulation system}
A system of 18620 molecules (61151 atoms) was simulated.

\subsection{Simulation settings}
A total of 100 ns were simulated with a time step of 2 fs.
Neighbor searching was performed every 10 steps.
The PME algorithm was used for electrostatic interactions.
with a cut-off of 1.4 nm.
A reciprocal grid of 64 x 64 x 64 cells was used with 4th order B-spline
A single cut-off of 1.4 was used for Van der Waals interactions.
Temperature coupling was done with the V-rescale algorithm.
Pressure coupling was done with the Parrinello-Rahman algorithm.

grompp is shows it will roughly generate 300MB!
 i was suppressing the .trr file now with trr file it shows around 14GB


thanks you very much for your advice!!
Nikhil Maroli

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