[gmx-users] KALP-15 in DPPC tutorial

Sathya bti027.2008 at gmail.com
Wed Oct 16 17:29:08 CEST 2013


Hi,

    I am new gromacs user. Now I am learning gromacs using KALP-15 in DPPC
tutorial.

    Before Equilibration  the following command is used.
                  >>make_ndx -f em.gro -o index.ndx 

In the tutorial it has been described to Merge the Protein and DPPC groups
by entering "1 | 13" at the make_ndx prompt.
But I got only the following options.

  0 System              : 26662 atoms
  1 Protein             :   138 atoms
  2 Protein-H           :   109 atoms
  3 C-alpha             :    16 atoms
  4 Backbone            :    48 atoms
  5 MainChain           :    64 atoms
  6 MainChain+Cb        :    78 atoms
  7 MainChain+H         :    81 atoms
  8 SideChain           :    57 atoms
  9 SideChain-H         :    45 atoms
 10 Prot-Masses         :   138 atoms
 11 non-Protein         : 26524 atoms
 12 Water               : 26520 atoms
 13 SOL                 : 26520 atoms
 14 non-Water           :   142 atoms
 15 Ion                 :     4 atoms
 16 CL                  :     4 atoms
 17 Water_and_ions      : 26524 atoms

But i didnt get the option as DPPC in the above. 
I have selected non-Protein hence the grompp which follows this step fails..
Please help me .. where is the problem, which option to select and how to
solve this..
Thanks in advance.


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