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
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