VMD-L Mailing List
From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Sat Jun 13 2009 - 17:00:27 CDT
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On Wed, 2009-06-10 at 10:00 -0500, Chetan Mahajan wrote:
> Thanks, Axel.
chetan,
> 2. Regarding my point 1 of resid tool, I just followed following
> instructions in lmp2vmd README.
>
[...]
> lmpresidfromdata [molinfo top] data.micelle
>
>
>
> Since I don’t see any visible changes, I was wondering what it does,
> in particular.
i am confused. the README file gives a _detailed_ and _complete_
explanation under point 2a. which part did you not understand?
> Another little thing is I find that the step "To then add the residue
> information to a PSF file, see the steps for from
>
> item 1 from above and" not needed, since we want to generate .psf file
> with all the features of bonding, residue, atom names etc, if we
> repeat this " " step everytime for all 4 steps in lmp2vmd README, then
> final .psf file is not inclusive of all features. And since we want to
> load only one .psf file with lammps trajectory, it's not desirable to
> repeat that step of loading lammps traj every time. So I suggest
> removing those instructions from README.
sorry, but you are making even less sense here. i don't see any text
that can be removed without losing useful and important information.
please re-read the README file carefully. if you still believe that
there is misleading information, then please send me a corrected or
otherwise amended file.
thanks,
axel.
>
>
> Thanks
>
> Chetan
>
>
-- ======================================================================= Axel Kohlmeyer akohlmey_at_cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
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