2013/11/26 Chandan Choudhury <[email protected]>: > > 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. The order doesn't matter, but I am not sure concerning a mixed pair, Gromacs might not look for table_B_A.xvg if the pair was A B.
>> >> >> 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. -- 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.
