[gmx-users] regarding the size of xtc file

[Mark Abraham]

Hi,

So, you have a trajectory file with data every 100ps. Your previous
description complains about zeroes, but didn't say how you obtained
whatever you thought wasn't appropriate, so it's pretty hard to help...

Mark

On Thu, Dec 10, 2015 at 4:28 PM Nikhil Maroli <scinikhil at gmail.com> wrote:

> 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
> \section{Methods}
> \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
> interpolation.
> 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
>
> (
>
> https://www.mail-archive.com/gromacs.org_gmx-users@maillist.sys.kth.se/msg16297.html
> )
>
> thanks you very much for your advice!!
> --
> Ragards,
> Nikhil Maroli
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>