Hi Ben,
Thanks for help again. It's strange that PA group has emerged from my
bi-layer consisted of POPC+POPE+cholesterol residues during parametrization
by means of latest charmmlipid2amber.py which should produce pdb for
lipid14 ff. In any cases I'll try to make simulation using lipid11 ff for
the first time and switch than to the lipid14 to compare lipid properties
and its influence on protein dynamics. By the way what deference in those
both aspects are expected using lipid11 or lipid14 param sets?
James
2014-06-10 22:51 GMT+04:00 Benjamin D Madej <bmadej.ucsd.edu>:
> Hi James,
>
> It looks like there is still a problem with your input PDB file. There is
> an atom listed named .R<PA 1>.A<C12 44> which is not a residue defined in
> Lipid14. The Lipid14 parameter set did not include PA nor did we validate
> and test it in that paper. Lipid11 *did* include this head group and can be
> used there.
>
> However, it is possible that you could do a RESP charge fit and apply the
> dihedral and van der Waals parameters in the way that we describe in the
> Lipid14. However, there may be more parameterization necessary to be able
> to correctly predict experimental PA properties.
>
> All the best,
> Ben Madej
> UCSD Chemistry and Biochemistry
> SDSC
>
> ________________________________________
> From: James Starlight [jmsstarlight.gmail.com]
> Sent: Tuesday, June 10, 2014 9:06 AM
> To: AMBER Mailing List
> Subject: Re: [AMBER] charmmlipid2amber.py
>
> Also some issues with pdbs obtained with charmmlipid2amber.py have been
> occured during its processing by tleap (using lipids14 ff)
>
> ERROR: Comparing atoms
> .R<OL 363>.A<C13 11>,
> .R<OL 363>.A<H2R 9>,
> .R<OL 363>.A<H2S 10>, and
> .R<PC 362>.A<C21 41>
> to atoms
> .R<OL 363>.A<C13 11>,
> .R<PA 1>.A<C12 44>,
> .R<OL 363>.A<H2S 10>, and
> .R<PC 362>.A<C21 41>
> This error may be due to faulty Connection atoms.
> !FATAL ERROR----------------------------------------
> !FATAL: In file [chirality.c], line 142
> !FATAL: Message: Atom named C12 from PA did not match !
> !
> !ABORTING.
>
>
> I had no such error with the same pdbs obtained by .x script (in that case
> I've parametrized lipids by lipid11 ff)
>
>
>
> James
>
>
> 2014-06-10 9:47 GMT+04:00 James Starlight <jmsstarlight.gmail.com>:
>
> > Ben,
> >
> > sorry for some of topic
> >
> > but could you suggest me the same solution for sh scripts
> >
> > e.g trying
> >
> > own.starlight ~/Desktop/Amber/tutorials/membrane $ sh vmd_box_dims.sh -i
> > xz222.pdb -s water
> > : not founds.sh: 2: vmd_box_dims.sh:
> > : not founds.sh: 21: vmd_box_dims.sh:
> > vmd_box_dims.sh: 23: vmd_box_dims.sh: Syntax error: word unexpected
> > (expecting "in")
> > own.starlight ~/Desktop/Amber/tutorials/membrane $ sh vmd_box_dims.sh -i
> > ./xz222.pdb -s water
> > : not founds.sh: 2: vmd_box_dims.sh:
> > : not founds.sh: 21: vmd_box_dims.sh:
> > vmd_box_dims.sh: 23: vmd_box_dims.sh: Syntax error: word unexpected
> > (expecting "in")
> > own.starlight ~/Desktop/Amber/tutorials/membrane $ bash vmd_box_dims.sh
> > -i ./xz222.pdb -s water
> > vmd_box_dims.sh: line 2: $'\r': command not found
> > vmd_box_dims.sh: line 21: $'\r': command not found
> > vmd_box_dims.sh: line 23: syntax error near unexpected token `$'in\r''
> > 'md_box_dims.sh: line 23: ` case $opt in
> >
> > although #!/bin/bash path set in sh script is correct
> >
> >
> >
> > James
> >
> >
> > 2014-06-10 9:36 GMT+04:00 James Starlight <jmsstarlight.gmail.com>:
> >
> > Hi Ben,
> >>
> >>
> >> yes, it works correct now. Many thanks!
> >>
> >> James
> >>
> >>
> >> 2014-06-10 2:48 GMT+04:00 Benjamin D Madej <bmadej.ucsd.edu>:
> >>
> >> Hi James,
> >>>
> >>> Yes, this is normal. When Amber installs the python scripts, it checks
> >>> what Python executable you're system is using and puts an appropriate
> >>> shebang line (#!) where PYTHONEXE currently is. Usually it's something
> like:
> >>> #!/usr/bin/python
> >>>
> >>> So all you need to do now is change that line to your Python (probably
> >>> something like /usr/bin/python) OR just run the script like this:
> >>> python $AMBERHOME/AmberTools/src/etc/charmmlipid2amber.py -i input_file
> >>> -o output_file
> >>>
> >>> All the best,
> >>> Ben Madej
> >>> UCSD Chemistry and Biochemistry
> >>> SDSC
> >>>
> >>> ________________________________________
> >>> From: James Starlight [jmsstarlight.gmail.com]
> >>> Sent: Monday, June 09, 2014 12:18 PM
> >>> To: AMBER Mailing List
> >>> Subject: Re: [AMBER] charmmlipid2amber.py
> >>>
> >>> Hi Ben,
> >>>
> >>>
> >>> I've faced with the problem loading scripts from membrane tutorial.
> >>> Initially all scripts have been placed to
> >>> $AMBERHOME/AmberTools/src/etc
> >>> and corresponded path have been added to /etc/bash.bashrc
> >>>
> >>> now all scripts from /etc/ works fine but not two recently scripts from
> >>> tutorial
> >>>
> >>> own.starlight ~/Desktop/Amber/tutorials/membrane $
> charmmlipid2amber.py
> >>> -i
> >>> b2ar_charm.pdb -c
> >>> $AMBERHOME/AmberTools/src/etc/charmmlipid2amber/charmmlipid2amber.csv
> -o
> >>> b2ar_amber.pdb
> >>> bash: ./charmmlipid2amber.py: PYTHONEXE: bad interpreter: No such file
> or
> >>> directory
> >>> own.starlight ~/Desktop/Amber/tutorials/membrane $ cpinutil.py
> >>> CpinInputError: prmtop file (prmtop) is missing
> >>> own.starlight ~/Desktop/Amber/tutorials/membrane $ vmd_box_dims.sh
> >>> bash: /home/own/amber14/AmberTools/src/etc/vmd_box_dims.sh:
> /bin/bash^M:
> >>> bad interpreter: No such file or directory
> >>>
> >>> Does it some problem with my bash or something else ?
> >>>
> >>>
> >>> James
> >>>
> >>>
> >>>
> >>>
> >>> 2014-06-09 23:02 GMT+04:00 Benjamin D Madej <bmadej.ucsd.edu>:
> >>>
> >>> > Hi James,
> >>> >
> >>> > Sorry about the problem with charmmlipid2amber.py. It was a problem
> >>> with
> >>> > residue numbering. I am currently working on getting the fix out to
> all
> >>> > users.
> >>> >
> >>> > Here is an updated version of the script for you to use now:
> >>> >
> https://dl.dropboxusercontent.com/u/26203202/charmmlipid2amber.tar.bz2
> >>> >
> >>> > As for your protein system, it appears that that LEaP may be trying
> to
> >>> > connect a lipid molecule and a protein molecule. Make sure that you
> >>> have
> >>> > appropriate TER cards in your structure. For example, the protein
> >>> chains
> >>> > must be ended with a TER card and the lipids should follow the
> Lipid14
> >>> PDB
> >>> > format.
> >>> >
> >>> > All the best,
> >>> > Ben Madej
> >>> > UCSD Chemistry and Biochemistry
> >>> > SDSC
> >>> >
> >>> > ________________________________________
> >>> > From: James Starlight [jmsstarlight.gmail.com]
> >>> > Sent: Friday, June 06, 2014 9:26 AM
> >>> > To: AMBER Mailing List
> >>> > Subject: Re: [AMBER] charmmlipid2amber.py
> >>> >
> >>> > also below error have been appeared during processing of the
> rhodopsin
> >>> by
> >>> > tleap wih he same membrane (this time I had no problem with the
> >>> conversion
> >>> > of charm to amber pdb in comparison to the above case) using
> rhodopsin
> >>> from
> >>> > the tutorial.
> >>> >
> >>> > input
> >>> >
> >>> > source leaprc.ff12SB
> >>> > source leaprc.lipid14
> >>> > m = loadpdb rho_amber.pdb
> >>> > #check m
> >>> > saveamberparm m rhodopsin.prmtop rhodopsin.inpcrd
> >>> >
> >>> >
> >>> > output
> >>> >
> >>> >
> >>> > .R<PA 349>.A<C13 41>,
> >>> > .R<ALA 348>.A<C 9>,
> >>> > .R<PA 349>.A<H2R 45>, and
> >>> > .R<PA 349>.A<H2S 46>
> >>> > to atoms
> >>> > .R<PA 349>.A<C13 41>,
> >>> > .R<PC 1>.A<C11 5>,
> >>> > .R<PA 349>.A<H2R 45>, and
> >>> > .R<ALA 348>.A<C 9>
> >>> > This error may be due to faulty Connection atoms.
> >>> > !FATAL ERROR----------------------------------------
> >>> > !FATAL: In file [chirality.c], line 142
> >>> > !FATAL: Message: Atom named C11 from PC did not match !
> >>> > !
> >>> >
> >>> >
> >>> >
> >>> > 2014-06-06 16:40 GMT+02:00 James Starlight <jmsstarlight.gmail.com>:
> >>> >
> >>> > > Dear Amber's users!
> >>> > >
> >>> > >
> >>> > > I have a problem in the conversion charm gui PDB to amber PDB
> >>> > >
> >>> > > charmmlipid2amber.py -i b2ar_charm.pdb -c
> >>> > >
> >>> $AMBERHOME/AmberTools/src/etc/charmmlipid2amber/charmmlipid2amber.csv
> -o
> >>> > > b2ar_amber.pdb
> >>> > > Error: Number of atoms in residue does not match number of atoms in
> >>> > > residue in replacement data file
> >>> > >
> >>> > >
> >>> > > here you can find my pdb
> >>> > > http://www.charmm-gui.org/?doc=input/membrane&time=1402044938
> >>> > >
> >>> > > I suppose this is some bud isn't it?
> >>> > >
> >>> > >
> >>> > > TFH
> >>> > >
> >>> > > James
> >>> > >
> >>> > _______________________________________________
> >>> > AMBER mailing list
> >>> > AMBER.ambermd.org
> >>> > http://lists.ambermd.org/mailman/listinfo/amber
> >>> >
> >>> > _______________________________________________
> >>> > AMBER mailing list
> >>> > AMBER.ambermd.org
> >>> > http://lists.ambermd.org/mailman/listinfo/amber
> >>> >
> >>> _______________________________________________
> >>> AMBER mailing list
> >>> AMBER.ambermd.org
> >>> http://lists.ambermd.org/mailman/listinfo/amber
> >>>
> >>> _______________________________________________
> >>> AMBER mailing list
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> >>>
> >>
> >>
> >
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Received on Tue Jun 10 2014 - 12:30:02 PDT
