MSD computation by gmx analyze -msd

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1

GROMACS version: 2020.4
GROMACS modification: Yes/No
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I am using the following tool to compute the MSD of a particle in a trajectory of 1000 ps with 50000 frames.

gmx analyze -msd -time -f velocities_1.xvg

Although the complete amount of frames are taken to get the averages, the MSD computation only takes half of the frames (25000). What can I do to extend the number of frames to 50000 for MSD computation?

Best regards,

Saúl

2

The time in the MSD calculation is not the frame number. All frames are used. The time in the output is the lag time, or stated difference t in MSD(t).