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 >> >> -- >> You received this message because you are subscribed to the Google Groups >> "votca" group. >> To unsubscribe from this group and stop receiving emails from it, send an >> email to [email protected]. >> To post to this group, send email to [email protected]. >> Visit this group at https://groups.google.com/group/votca. >> For more options, visit https://groups.google.com/d/optout. > > > > > -- > Jakub Krajniak > jkrajniak.pl > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To post to this group, send email to [email protected]. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
