Hi, I'm writing a C++ program using Votca to calculate the sum of the interactions (L.J. + coulomb) between the atoms composing two beads, reading a Gromacs trajectory. Since I'm not so skilled in C++ I can't figure out two basic things:
1) How do I get an iterator over the atoms of a given bead? 2) Can I get Lennard Jones and charge parameters from the .tpr file or shall I give them explicitly adding an option in the mapping.xml file? Thanks Emiliano -- 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.
