Dear Krajniak and Junghans,
Thank you for your comments. I will take a look at those papers.
Best regards,
Changwoon Jang
On Thu, Jun 22, 2017 at 12:03 AM, Christoph Junghans <[email protected]>
wrote:
> 2017-06-21 6:25 GMT-06:00 Jakub Krajniak <[email protected]>:
> > Dear Jang,
> >
> > As far as I know VOTCA does not provide reverse mapping tool but there
> are
> > few methods available on the market that you could try.
> Jakub is correct, VOTCA doesn't have that functionality.
> The only related feature is the hybrid mapping of csg_map, which is
> useful to set up an initial condition to relax from in the
> backmapping.
>
> Christoph
> >
> > You can have a look in the following papers:
> >
> > 1. Rzepiela, A. J., Louhivuori, M., Peter, C. & Marrink, S. J. Hybrid
> > simulations: combining atomistic and coarse-grained force fields using
> > virtual sites. Phys. Chem. Chem. Phys. 13, 10437–48 (2011).
> > 2. Wassenaar, T. a., Pluhackova, K., Böckmann, R. a., Marrink, S. J. &
> > Tieleman, D. P. Going Backward: A Flexible Geometric Approach to Reverse
> > Transformation from Coarse Grained to Atomistic Models. J. Chem. Theory
> > Comput. 10, 676–690 (2014).
> > 3. Krajniak, J., Pandiyan, S., Nies, E. & Samaey, G. Generic Adaptive
> > Resolution Method for Reverse Mapping of Polymers from Coarse-Grained to
> > Atomistic Descriptions. J. Chem. Theory Comput. 12, 5549–5562 (2016).
> > 4. Lazutin, a a, Glagolev, M. K., Vasilevskaya, V. V & Khokhlov, a R.
> > Hypercrosslinked polystyrene networks: an atomistic molecular dynamics
> > simulation combined with a mapping/reverse mapping procedure. J. Chem.
> Phys.
> > 140, 134903 (2014).
> > 5. Kacar, G., Peters, E. a. J. F. & de With, G. Multi-scale simulations
> for
> > predicting material properties of a cross-linked polymer. Comput. Mater.
> > Sci. 102, 68–77 (2015).
> >
> > Best,
> > Jakub
> >
> >
> > On Wed, Jun 21, 2017 at 11:52 AM, Chang Woon Jang <
> [email protected]>
> > wrote:
> >>
> >> Dear Votca users,
> >>
> >> I have a question about back mapping tool from CG to atomistic
> >> representation with VOTCA.
> >>
> >> Is this available/possible with VOTCA?
> >>
> >> Thank you.
> >>
> >> Best regards,
> >> Changwoon Jang
> >>
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> >
> >
> >
> > --
> > Jakub Krajniak
> > jkrajniak.pl
> >
> > --
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>
>
> --
> Christoph Junghans
> Web: http://www.compphys.de
>
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Best regards,
Changwoon Jang,
Postdoctoral Research Fellow
Department of Chemical & Biological Engineering, Drexel University
3141 Chestnut Street, Philadelphia, PA 19104
Voice: (662) 617-2267
E-mail: [email protected]
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