Dear All, I am working with GROMACS to obtain potential between beads of two molecules. Molecule 1 has three beads with partial charges on each bead. Molecule 2 has only one bead with opposite charge equal to summation of charge of molecule 1.
When I use energy groups for gormacs with PME my system blows up unless I put charges equal to zero on all of beads. My system works well when I use LJ parameters with PME and LINCS algorithm I did not find any coarse graining sample for charged molecules. How can I use table with partial charges on each bead. Should I use lammps instead of GROMACS. Thanks -- 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.
