2016-06-27 12:58 GMT-06:00 Chang Woon Jang <[email protected]>: > Dear VOTCA users, > > I have a question about radial distribution functions from csg_stat. > > I have obtained radial distribution functions and used them for iterative > boltzmann inversion to derive non-bonded tabulated potentials. After some > iterations, the calculated radial distribution functions were well matched > with reference RDF from csg_stat. Then, I used the obtained tabulated > potentials for lammps simulations. > > From the lammps simulation with tabulated potentials, the liquid polymer > system has higher density (1.3 g/cc) than the experimental density (1.07 > g/cc) when I do not consider 1-3 bead pairs which are those separated by 3 > bonds. However, when I applied 1-3 interactions, the simulational density is > in good agreement with experimental density. > > I think that the reference radial distribution functions from csg_stat > are calculated with pairs of beads directly bonded to each other as well as > non-bonded pairs. > > Is this correct? This depends on your topology file. csg_stat excludes bonds and angles automatically. However, if you have a topology file without bonds and angles, they wont' be excluded. To check use: $ csg_dump --top topol.xml --excl
Christoph > > 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. -- 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.
