[gmx-users] Gromacs for reverse transformation

[shivangi nangia]

Dear Tsjerk,

My system contains CG (Martini): POPC bilayer, 21 AA peptide, water and
ions.

I realize that for all-atom the topology file should not contain details
for water and ions.

As a test while trying to understand and get familiarized with backward.

As of now I am trying to convert CG peptide only to all-atom.

I am using the following command:

./initram.sh -f protein.gro -p topol.top -from martini -po backmapped.top
-to gromos54a7

(I obtained the topol.top file for the peptide by using: pdb2gmx -f
peptide.pdb -o peptide.gro -p, selecting ff charmm and TIP3P water)

The script is giving me the following error:

Traceback (most recent call last):

  File "/shared/maylab/shivi/fhv/inverse_cg/try1/backward.py", line 644, in
?

    struc = Structure(options["-f"].value,strict=options["-strict"].value)

  File "/shared/maylab/shivi/fhv/inverse_cg/try1/backward.py", line 388, in
__init__

    if not all(chain):

NameError: global name 'all' is not defined


Could you please help.


Thanks,

sxn


On Fri, May 23, 2014 at 6:03 AM, Chandan Choudhury <iitdckc at gmail.com>wrote:

> Dear Tsjerk,
>
> Thanks.
>
> I will definitely get in touch.
>
> Chandan
>
>
> On Thu, May 22, 2014 at 11:11 PM, Tsjerk Wassenaar <tsjerkw at gmail.com
> >wrote:
>
> > Hi Chandan,
> >
> > You may have to write a mapping file, as explained in one of the
> tutorials
> > in the supplementary information of the paper. If that poses problems,
> you
> > can contact me. I may be interested in adding new mappings :)
> >
> > Cheers,
> >
> > Tsjerk
> > On May 22, 2014 6:42 PM, "Chandan Choudhury" <iitdckc at gmail.com> wrote:
> >
> > > Hi Tsjerk,
> > > Do the scripts available in the backward.zip file
> > >
> http://www.cgmartini.nl/cgmartini/images/tools/backward/backward.ziphelp
> > > me to backmap a coarse-grained polymer?
> > >
> > > Chandan
> > >
> > >
> > > On Thu, May 22, 2014 at 8:31 PM, Tsjerk Wassenaar <tsjerkw at gmail.com>
> > > wrote:
> > >
> > > > Hi sxn,
> > > >
> > > > I would argue that that method for reverse transformation is largely
> > > > obsolete. Please have a look at
> > > > http://www.cgmartini.nl/cgmartini/index.php/back
> > > >
> > > > Cheers,
> > > >
> > > > Tsjerk
> > > >
> > > >
> > > > On Thu, May 22, 2014 at 4:26 PM, shivangi nangia
> > > > <shivangi.nangia at gmail.com>wrote:
> > > >
> > > > > Hello,
> > > > >
> > > > > I want to do a reverse transformation of my system containing:
> > > bi-layer,
> > > > > protein and water.
> > > > >
> > > > > The Martini website (
> > > > > http://md.chem.rug.nl/cgmartini/index.php/reverse-transformation)
> > says
> > > > to
> > > > > install gromacs version 3.3.1
> > > > >
> > > > > I am currently using 4.6.1 gromacs version.
> > > > >
> > > > > ques A: Is this version incapable of the transformation?
> > > > >
> > > > > Also, the martini website says to:
> > > > >
> > > > > *"1. Unpack the rev_trans.tar.gz in the MARTINITUTORIAL directory
> > that
> > > > > contains all necessary gromacs files for this exercise.*
> > > > >
> > > > > *2. Compile and/or source the modifi ed version of gromacs
> (remember
> > > this
> > > > > tool is based upon gromacs version 3.3.1 and needs the
> corresponding
> > > > tricks
> > > > > and threats to be compiled.)*
> > > > >
> > > > > *source /where-ever-you-installed-it/gromacs-3.3.1/bin/GMXRC"*
> > > > >
> > > > >
> > > > > ques B:On performing untar on rev_trans.tar.gz there is no
> > > > MARTINITUTORIAL
> > > > > directory
> > > > > ques C: On performing untar on gmx_rev.tar.gz there is no bin
> folder
> > > > >
> > > > > KIndly help.
> > > > >
> > > > > Thanks,
> > > > > sxn
> > > > > --
> > > > > Gromacs Users mailing list
> > > > >
> > > > > * Please search the archive at
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> > > > > posting!
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> > > > >
> > > >
> > > >
> > > >
> > > > --
> > > > Tsjerk A. Wassenaar, Ph.D.
> > > > --
> > > > Gromacs Users mailing list
> > > >
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> > >
> > >
> > >
> > > --
> > >
> > > --
> > > Chandan Kumar Choudhury
> > > National Chemical Laboratory, Pune
> > > India
> > > --
> > > Gromacs Users mailing list
> > >
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>
> --
>
> --
> Chandan Kumar Choudhury
> National Chemical Laboratory, Pune
> India
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