[gmx-users] Protein-Protein distance

Life Sciences Inc contact.lifesciences.inc at gmail.com
Sat Jan 30 17:03:40 CET 2016 

Thats why I have given the whole path so that I cannot make any error and
the path to working directory is correct.

On Sat, Jan 30, 2016 at 5:00 PM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> Hi,
>
> Then you need to manage your working directory correctly, e.g. cd $workdir
>
> Mark
>
> On Sat, 30 Jan 2016 16:59 Life Sciences Inc <
> contact.lifesciences.inc at gmail.com> wrote:
>
> > but when I run the command by loading the gromacs directly it runs, and
> > also creates output but when I submit the job through script its not
> > working.
> >
> > On Sat, Jan 30, 2016 at 4:57 PM, Life Sciences Inc <
> > contact.lifesciences.inc at gmail.com> wrote:
> >
> > >  #!/bin/bash
> > >   #PBS -N test
> > >   #PBS -l ncpus=16
> > >   #PBS -q q02can
> > >   #PBS -W group_list=GPU
> > >   #PBS -l walltime=00:02:00
> > >   #PBS -m be
> > >   #PBS -M contact.lifesciences.inc at gmail.com
> > >
> > >
> > >  workdir="/home/Protein_Analysis/9_Assembled"
> > >  cd workdir
> > >
> > >  module load gromacs/intel/5.0.5
> > >
> > >  gmx_mpi distance -f 9_complete_pbc.xtc -s nvt.gro -n proteins_9.ndx
> > >  -select 'com of group "protein1" plus com of group "protein2"' -oav
> > > 9_dist1-2 -tu ns >& 9_out1-2 &
> > >  gmx_mpi distance -f 9_complete_pbc.xtc -s nvt.gro -n proteins_9.ndx
> > >  -select 'com of group "protein1" plus com of group "protein3"' -oav
> > > 9_dist1-3 -tu ns >& 9_out1-3 &
> > >  gmx_mpi distance -f 9_complete_pbc.xtc -s nvt.gro -n proteins_9.ndx
> > >  -select 'com of group "protein1" plus com of group "protein4"' -oav
> > > 9_dist1-4 -tu ns >& 9_out1-4 &
> > >  gmx_mpi distance -f 9_complete_pbc.xtc -s nvt.gro -n proteins_9.ndx
> > >  -select 'com of group "protein2" plus com of group "protein3"' -oav
> > > 9_dist2-3 -tu ns >& 9_out2-3 &
> > >  gmx_mpi distance -f 9_complete_pbc.xtc -s nvt.gro -n proteins_9.ndx
> > >  -select 'com of group "protein2" plus com of group "protein4"' -oav
> > > 9_dist2-4 -tu ns >& 9_out2-4 &
> > >  gmx_mpi distance -f 9_complete_pbc.xtc -s nvt.gro -n proteins_9.ndx
> > >  -select 'com of group "protein3" plus com of group "protein4"' -oav
> > > 9_dist3-4 -tu ns >& 9_out3-4 &
> > >
> > >
> > >
> > > The job gets submitted in to some free host by itself (I am using qsub
> -
> > I
> > > option ) it runs as well, but I am not seeing any output files being
> > > created.
> > >
> > > On Sat, Jan 30, 2016 at 4:51 PM, Mark Abraham <
> mark.j.abraham at gmail.com>
> > > wrote:
> > >
> > >> Hi,
> > >>
> > >> Sounds like your Intel version of GROMACS is also compiled with MPI.
> > >> That's
> > >> normally fine. But we need more description than "not working" in
> order
> > to
> > >> help you identify the problem.
> > >>
> > >> Mark
> > >>
> > >> On Sat, 30 Jan 2016 16:41 Life Sciences Inc <
> > >> contact.lifesciences.inc at gmail.com> wrote:
> > >>
> > >> > I want to ask one question regarding using gmx distance in the
> > script, I
> > >> > was able to calculate distances the way you told me Justin, command
> > >> doesn't
> > >> > run with gmx distance on gromacs 5.0.5 when I load intel version of
> > >> > gromacs, it runs like gmx_mpi distance but when I am using this in a
> > >> bash
> > >> > script its not working. Can anyone help me with this? I need to run
> > >> > multiple distance commands that's why I want to make a script.
> > >> >
> > >> > Thanks
> > >> >
> > >> > On Tue, Jan 5, 2016 at 10:45 PM, Life Sciences Inc <
> > >> > contact.lifesciences.inc at gmail.com> wrote:
> > >> >
> > >> > > OK , Thanks a lot now I got  it , if I feel any difficulty
> further I
> > >> will
> > >> > > ask.
> > >> > >
> > >> > > Thank you
> > >> > >
> > >> > >
> > >> > >
> > >> > > On Wed, Jan 6, 2016 at 2:42 AM, Justin Lemkul <jalemkul at vt.edu>
> > >> wrote:
> > >> > >
> > >> > >>
> > >> > >>
> > >> > >> On 1/5/16 4:11 PM, Life Sciences Inc wrote:
> > >> > >>
> > >> > >>> I am little confued to use the gmx distance command specifically
> > >> for my
> > >> > >>> purpose mentioned in my question ;
> > >> > >>>
> > >> > >>> gmx distance -f file.xtc -s file.gro -n file.ndx
> > >> > >>>
> > >> > >>> for outputting the distance between protein 1 and protein 2,
> > >> protein 1
> > >> > >>> and
> > >> > >>> protein 3 , protein 1 and protein 4 I will use -oav or -oxyz or
> > >> -oall
> > >> > >>> option ?and how can I calculate the distance between the
> proteins
> > >> with
> > >> > >>> center of mass of my selection which I am providing though index
> > >> file?
> > >> > >>>
> > >> > >>>
> > >> > >>
> > >> >
> > >>
> > http://www.gromacs.org/Documentation/How-tos/Tool_Changes_for_5.0#g_dist
> > >> > >>
> > >> > >> Read the help description to see which of the available output
> > >> options
> > >> > >> you need; they all provide slightly different content.  If you
> just
> > >> want
> > >> > >> the total distance, use -oall, for the (x,y,z) components, use
> > -oxyz.
> > >> > >>
> > >> > >> The actual selection string you need to pass to -select (or
> choose
> > >> > >> interactively, as would be the case for the command you have
> shown)
> > >> > depends
> > >> > >> on what the groups are named/numbered in the index file.
> > >> > >>
> > >> > >> If you have, e.g. groups "protein1" and "protein2":
> > >> > >>
> > >> > >> gmx distance -f file.xtc -s file.gro -n file.ndx -selet 'com of
> > group
> > >> > >> "protein1" plus com of group "protein2"'
> > >> > >>
> > >> > >> -Justin
> > >> > >>
> > >> > >>
> > >> > >>
> > >> > >>>
> > >> > >>> On Tue, Jan 5, 2016 at 5:35 PM, Justin Lemkul <jalemkul at vt.edu>
> > >> wrote:
> > >> > >>>
> > >> > >>>
> > >> > >>>>
> > >> > >>>> On 1/5/16 1:18 AM, Life Sciences Inc wrote:
> > >> > >>>>
> > >> > >>>> Dear Gromacs Users
> > >> > >>>>>
> > >> > >>>>> Kindly let me know how to calculate the protein protein
> distance
> > >> as a
> > >> > >>>>> function of time with gromacs. I want to calculate the
> distance
> > >> based
> > >> > >>>>> on
> > >> > >>>>> the center of mass of the selection which is CA atoms. I have
> 4
> > >> > >>>>> proteins
> > >> > >>>>> in
> > >> > >>>>> the system and want to calculate the distances as distance
> > between
> > >> > >>>>> Protein
> > >> > >>>>> 1 and Protein 2, then Protein 1 and Protein 3 , then Protein 1
> > and
> > >> > >>>>> Protein
> > >> > >>>>> 4.
> > >> > >>>>>
> > >> > >>>>>
> > >> > >>>>> I used gmx mindist command but it cannot be used to calculate
> > >> > distance
> > >> > >>>>> with
> > >> > >>>>> center of mass, I tried gmx distance also, but do not know how
> > to
> > >> use
> > >> > >>>>> it
> > >> > >>>>> for my above mentioned purpose.
> > >> > >>>>>
> > >> > >>>>>
> > >> > >>>>> gmx distance is the correct command, but you haven't told us
> > what
> > >> > >>>> you've
> > >> > >>>> tried and why it didn't work (or why you think it didn't work),
> > so
> > >> > it's
> > >> > >>>> not
> > >> > >>>> productive for us to simply guess.
> > >> > >>>>
> > >> > >>>> -Justin
> > >> > >>>>
> > >> > >>>> --
> > >> > >>>> ==================================================
> > >> > >>>>
> > >> > >>>> Justin A. Lemkul, Ph.D.
> > >> > >>>> Ruth L. Kirschstein NRSA Postdoctoral Fellow
> > >> > >>>>
> > >> > >>>> Department of Pharmaceutical Sciences
> > >> > >>>> School of Pharmacy
> > >> > >>>> Health Sciences Facility II, Room 629
> > >> > >>>> University of Maryland, Baltimore
> > >> > >>>> 20 Penn St.
> > >> > >>>> Baltimore, MD 21201
> > >> > >>>>
> > >> > >>>> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> > >> > >>>> http://mackerell.umaryland.edu/~jalemkul
> > >> > >>>>
> > >> > >>>> ==================================================
> > >> > >>>> --
> > >> > >>>> Gromacs Users mailing list
> > >> > >>>>
> > >> > >>>> * Please search the archive at
> > >> > >>>> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List
> > before
> > >> > >>>> posting!
> > >> > >>>>
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> > >> or
> > >> > >>>> send a mail to gmx-users-request at gromacs.org.
> > >> > >>>>
> > >> > >>>>
> > >> > >> --
> > >> > >> ==================================================
> > >> > >>
> > >> > >> Justin A. Lemkul, Ph.D.
> > >> > >> Ruth L. Kirschstein NRSA Postdoctoral Fellow
> > >> > >>
> > >> > >> Department of Pharmaceutical Sciences
> > >> > >> School of Pharmacy
> > >> > >> Health Sciences Facility II, Room 629
> > >> > >> University of Maryland, Baltimore
> > >> > >> 20 Penn St.
> > >> > >> Baltimore, MD 21201
> > >> > >>
> > >> > >> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> > >> > >> http://mackerell.umaryland.edu/~jalemkul
> > >> > >>
> > >> > >> ==================================================
> > >> > >> --
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> > >> > >
> > >> > >
> > >> > --
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