[gmx-users] cant load trajectory, low memory

Mark Abraham mark.j.abraham at gmail.com
Mon Apr 24 12:01:53 CEST 2017


Hi,

You need to make an index group (e.g. gmx select or gmx make_ndx) that has
the things you want (e.g. protein + ACO, or perhaps everything but
water+ions). See also
http://www.gromacs.org/Documentation/How-tos/Reducing_Trajectory_Storage_Volume.
I'd guess your system has at least a factor of 10 more water than you need.
More like a factor of 100 ;-)

Mark

On Mon, Apr 24, 2017 at 11:52 AM abhisek Mondal <abhisek.mndl at gmail.com>
wrote:

> Hello,
>
> Alright. I have tried this but I'm stuck in the following scenario.
> I'm using trjconv for getting pdb file of the protein-ligand complex (used
> for umbrella sampling).
> trjconv_mpi -f confout1.gro -o conf_1.pdb -n index.ndx -s npt.tpr
>
> This is giving me the following prompt:
> Select group for output
> Group     0 (         System) has 27051263 elements
> Group     1 (        Protein) has  1588 elements
> Group     2 (      Protein-H) has  1245 elements
> Group     3 (        C-alpha) has   158 elements
> Group     4 (       Backbone) has   474 elements
> Group     5 (      MainChain) has   633 elements
> Group     6 (   MainChain+Cb) has   784 elements
> Group     7 (    MainChain+H) has   785 elements
> Group     8 (      SideChain) has   803 elements
> Group     9 (    SideChain-H) has   612 elements
> Group    10 (    Prot-Masses) has  1588 elements
> Group    11 (    non-Protein) has 27049675 elements
> Group    12 (          Other) has    59 elements
> Group    13 (            ACO) has    59 elements
> Group    14 (             NA) has 16615 elements
> Group    15 (             CL) has 16615 elements
> Group    16 (          Water) has 27016386 elements
> Group    17 (            SOL) has 27016386 elements
> Group    18 (      non-Water) has 34877 elements
> Group    19 (            Ion) has 33230 elements
> Group    20 (            ACO) has    59 elements
> Group    21 (             NA) has 16615 elements
> Group    22 (             CL) has 16615 elements
> Group    23 ( Water_and_ions) has 27049616 elements
> Group    24 (
>
> Now how can I be able to get both Protein+ACO as a pdb file ?
> If I could get Protein+ACO, then I could strip the box size for further
> umbrella sampling procedure.
>
> However, is it possible to go with the following way:
> editconf_mpi -f confout1.gro -o conf_1.gro -c -d 1.0 -bt cubic
>
> Please suggest me a way.
>
> Thank you.
>
> On Mon, Apr 24, 2017 at 1:38 AM, Mark Abraham <mark.j.abraham at gmail.com>
> wrote:
>
> > Hi,
> >
> > Take a configuration of interest, strip the solvent, put it in a box you
> > think is good, and re-equilibrate just like you did before you started.
> >
> > Mark
> >
> > On Sun, Apr 23, 2017 at 8:59 PM abhisek Mondal <abhisek.mndl at gmail.com>
> > wrote:
> >
> > > Hi,
> > >
> > > Yes, I did when I started the simulation. The box size I used to start
> > the
> > > simulation was very big(I was dealing with an unknown sample). After
> > > successfully generating the configurations I realized that further work
> > > could move faster if I could trim the box size little bit now.
> > > So is there any way now to reduce the box size and proceed with
> relevant
> > > configurations towards PMF generation ?
> > > Please suggest me a way here.
> > >
> > > Thank you.
> > >
> > > On Apr 24, 2017 12:22 AM, "Mark Abraham" <mark.j.abraham at gmail.com>
> > wrote:
> > >
> > > > Hi,
> > > >
> > > > You get to choose the box size eg with editconf when you set up your
> > > > simulation. It's not pre-defined ;-)
> > > >
> > > > Mark
> > > >
> > > > On Sun, 23 Apr 2017 20:28 abhisek Mondal <abhisek.mndl at gmail.com>
> > wrote:
> > > >
> > > > > Hello,
> > > > >
> > > > > Another thing I wanted to ask.
> > > > > After generating configurations I found out that the predefined box
> > > size
> > > > > (used to reach so far) is excessively high.
> > > > > Is it possible to trim the box size to perform further mdrun during
> > > > > umbrella sampling?
> > > > >
> > > > > Please suggest me a way, it is taking very long time with current
> box
> > > > size.
> > > > >
> > > > > Thank you.
> > > > >
> > > > >
> > > > >
> > > > > On Apr 23, 2017 10:02 PM, "Mark Abraham" <mark.j.abraham at gmail.com
> >
> > > > wrote:
> > > > >
> > > > > > Hi,
> > > > > >
> > > > > > You can only load a trajectory with fewer frames. Either don't
> > write
> > > so
> > > > > > many, or filter it with trjconv first.
> > > > > >
> > > > > > Mark
> > > > > >
> > > > > > On Sun, 23 Apr 2017 17:20 abhisek Mondal <abhisek.mndl at gmail.com
> >
> > > > wrote:
> > > > > >
> > > > > > > Hi,
> > > > > > > I'm having a problem loading trajectory file after umbrella
> > > sampling.
> > > > > The
> > > > > > > file is so huge in size that the VMD finally runs out of
> memory.
> > > I'm
> > > > > > > operating with 125gb of physical memory here though.
> > > > > > >
> > > > > > > Is there any way out of it ?
> > > > > > >
> > > > > > >
> > > > > > > Thank you
> > > > > > > --
> > > > > > > Abhisek Mondal
> > > > > > >
> > > > > > > *Senior Research Fellow*
> > > > > > >
> > > > > > > *Structural Biology and Bioinformatics Division*
> > > > > > > *CSIR-Indian Institute of Chemical Biology*
> > > > > > >
> > > > > > > *Kolkata 700032*
> > > > > > >
> > > > > > > *INDIA*
> > > > > > > --
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>
> --
> Abhisek Mondal
>
> *Senior Research Fellow*
>
> *Structural Biology and Bioinformatics Division*
> *CSIR-Indian Institute of Chemical Biology*
>
> *Kolkata 700032*
>
> *INDIA*
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