On Mon, Nov 25, 2013 at 11:25 PM, Christoph Junghans <[email protected]>wrote:
> 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) > Does the order of declaration matters? If I define like this : energygrp_table = A A A B A C B C C C Is this correct? If the order doesnot matter, then Gromacs should be able to take care of non-bonded interactions between the energy groups. > > 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. > -- 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.
