[gmx-users] gromacs Query

[Mark Abraham]

Hi,

Which version of GROMACS is this? The only problem I can see is that you
are using both nstxtcout and its successor (don't), and may E that is
confusing the parser.

Mark

On Fri, 7 Apr 2017 07:41 Aman Deep <r.amandeep2677 at gmail.com> wrote:

> sir, i am using this output control but still, it is generating same space
> data
>
>
> ; Run parameters
> integrator = md            ; leap-frog integrator
> nsteps          = 25000000 ; 2 * 500000 = 50000 ps (50 ns)
> dt                  = 0.002             ; 2 fs
>
> ; Output control
> nstxout         = 0             ; save coordinates every 10.0 ps
> nstxtcout               =2500000                ; save velocities every
> 50.0 ps
> nstenergy               = 2500000               ; save energies every 50.0
> ps
> nstlog                  = 2500000 ; update log file every 50.0 ps
> nstxout-compressed = 2500000      ; save compressed coordinates every 10.0
> ps                                ; nstxout-compressed replaces nstxtcout
> xtc-grps                = Protein     ; replaces xtc-grps
>
>
> On Mon, Apr 3, 2017 at 3:15 PM, Mark Abraham <mark.j.abraham at gmail.com>
> wrote:
>
> > Hi,
> >
> > If you ask for .trr output, you get it. Stop using non-zero nst*out mdp
> > settings that you don't want.
> >
> > Mark
> >
> > On Mon, Apr 3, 2017 at 11:31 AM Aman Deep <r.amandeep2677 at gmail.com>
> > wrote:
> >
> > > sir,
> > >
> > > I have tried *nstxctout  *but it still making trr file ... is there any
> > > option to  make only xtc file ???
> > >
> > > On Mon, Apr 3, 2017 at 1:14 PM, Mark Abraham <mark.j.abraham at gmail.com
> >
> > > wrote:
> > >
> > > > Hi,
> > > >
> > > > See
> > > >
> > > http://www.gromacs.org/Documentation/How-tos/
> > Reducing_Trajectory_Storage_
> > > > Volume
> > > >
> > > > Mark
> > > >
> > > > On Mon, Apr 3, 2017 at 9:27 AM Aman Deep <r.amandeep2677 at gmail.com>
> > > wrote:
> > > >
> > > > > sir is there any way to create only XTC file from mdrun only. the
> > > server
> > > > on
> > > > > which I am working is not providing enough space and my trr file is
> > too
> > > > > much large.
> > > > >
> > > > > thank you
> > > > >
> > > > > --
> > > > > Aman Deep
> > > > > MSc Bioinformatics
> > > > > Jamia Millia Islamia
> > > > > New Delhi - 110025
> > > > > --
> > > > > Gromacs Users mailing list
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> > >
> > > --
> > > Aman Deep
> > > MSc Bioinformatics
> > > Jamia Millia Islamia
> > > New Delhi - 110025
> > > --
> > > Gromacs Users mailing list
> > >
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> > > posting!
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>
> --
> Aman Deep
> MSc Bioinformatics
> Jamia Millia Islamia
> New Delhi - 110025
> --
> Gromacs Users mailing list
>
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> posting!
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