Hi karteek, you will not get an answer faster if you ask 3 times, this will actually have the opposite effect :-)
The support for LAMMPS in VOTCA is very basic, which means all VOTCA analysis tools (csg_*) can read LAMMPS dump files and analyze them. Iterative Boltzmann inversion (IBI) using LAMMPS as an MD backend is not implemented yet, mainly due to a lack of development power/time and lack of interest by the VOTCA users. It is not hard to implement, you will have to write 5 scripts - I can help you with that. On the other hand the only reason to use LAMMPS with VOTCA would be if you want to use feature, which is not implemented in Gromacs. IBI on non-bonded 3-body interactions is the only thing I could think of. For non-bonded 2-body interactions Gromacs is usually sufficient. Cheers, Christoph 2012/8/26 karthik kumar <[email protected]>: > Hi users and developers, > I am very beginner to VOCTA. > > I can using LAMMPS package to run MD. > Now I want to calculate non-bonded parameters with iterative boltzmann > inversion ( or any other method) . > > How can i do that with VOCTA. > > Thanks in advance > > karthik kumar > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To view this discussion on the web visit > https://groups.google.com/d/msg/votca/-/sCZKw3EnpKgJ. > To post to this group, send email to [email protected]. > To unsubscribe from this group, send email to > [email protected]. > For more options, visit this group at > http://groups.google.com/group/votca?hl=en. > -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To post to this group, send email to [email protected]. To unsubscribe from this group, send email to [email protected]. For more options, visit this group at http://groups.google.com/group/votca?hl=en.
