About cp2k problem

Buddhadev Maiti bmait... at gmail.com
Wed Nov 3 01:49:37 CET 2010


Dear CP2K users,


I am performing MD simulation using cp2k. I have a question regarding input
file preparation. I am reading coordinates from PDB file and using amber
force field. I would like water to be rigid during simulation. What will be
the suitable keyword in MOLNAME option, it will be great help for me.
Because in PDB file there is no MOL keyword.

  &CONSTRAINT
    &G3X3
      EXCLUDE_QM
      DISTANCES 1.8896447 1.8896447 3.0862864
      MOLNAME ????
      ATOMS 1 2 3
    &END G3X3
  &END

PDB file of WATER looks like:

ATOM  32914  H1  WAT  9851     -37.475 -29.571 -27.585  1.00  0.00
ATOM  32915  H2  WAT  9851     -37.251 -29.868 -26.118  1.00  0.00
ATOM  32916  O   WAT  9851     -37.763 -29.316 -26.708  1.00  0.00
TER
ATOM  32917  H1  WAT  9852     -36.769 -28.630 -19.298  1.00  0.00
ATOM  32918  H2  WAT  9852     -37.711 -27.567 -19.823  1.00  0.00
ATOM  32919  O   WAT  9852     -37.696 -28.394 -19.341  1.00  0.00

Have a nice day,

Thanks,
Maiti
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