2013/11/25 Chandan Choudhury <[email protected]>: > Dear all, > > I am little confused how one would define the energy group tables for the > three energy groups. Actually, I am trying to perform a coarse grained > simulation of a polymer melt using votca interfaced with gromacs 4.6.3. > > Suppose, I have 3 energy groups (representing beads of a polymer chain) > defined as: > > energygrps = A B C > > I need to incorporate the tables corresponding to A-A, A-B, A-C, B-C and C-C > for computing the non-bonded interactions. So, how would one define the > energygrp-table? Something like: energygrp_table = A A B B CC A B A C B C (see propane/ibi/grompp.mdp for 2 group example)
Christoph > > Chandan > > -- > Chandan kumar Choudhury > NCL, Pune > INDIA > > -- > 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 http://groups.google.com/group/votca. > For more options, visit https://groups.google.com/groups/opt_out. -- 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 http://groups.google.com/group/votca. For more options, visit https://groups.google.com/groups/opt_out.
