[gmx-users] How to run MD with longer recording interval to reduce the file size?

[Qinghua Liao]

Hello,

Normally, you don't need to write out the force and velocity, then you 
can set nstfout and nstvout as ZERO, then only
the coordinates will be written out in a xtc file.

If you don't care about waters, then you can also set xtc-grps as a 
group without waters and counterions.

Best,
Qinghua

On 12/15/2017 11:33 AM, ZHANG Cheng wrote:
> Dear Gromacs,
> I am following Justin's tutorial of "Lysozyme in Water" to run the MD.
>
>
> The .trr file got more than 10 GB after 30 ns. So I plan to run a MD with less frequent intervals.
>
>
> In the md.mdp file, the "dt = 0.002". My understanding is to change the five "5000" into "50000" to achieve 10 times less file size:
>
>
> i.e. change the following
> nstxout		        = 5000
> nstvout		        = 5000
> nstenergy	        = 5000
> nstlog		        = 5000
> nstxout-compressed  = 5000
>
>
>
> into
>
>
> nstxout		        = 50000
> nstvout		        = 50000
> nstenergy	        = 50000
> nstlog		        = 50000
> nstxout-compressed  = 50000
>
>
>
> Can I ask, if there is something else I need to do in addition to those five "5000"?
>
>
> Thank you.
>
>
> Yours sincerely
> Cheng