[gmx-users] 256->1024 DPPC

[Anton Feenstra]

Marcos Villarreal wrote:
> It seems a problem in the order of the atoms in the 1024.gro file
> you can reorder the file with something like this:
> 
> grep DPP     1024.gro > a
> grep SOL     1024.gro > b
> cat a b > 1204reorder.gro
> 
> then you have to add the first (num of atoms) and the last (cell dim) lines 
> of 1024.gro to 1024reorder.gro

Yes, try:
head -2 in.gro > out.gro
grep DPP in.gro >> out.gro
grep SOL in.gro >> out.gro
tail -1 in.gro >> out.gro

Syntax may vary depending on your shell flavour.
Or, you can re-order molecules in the .top file as David suggested.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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