GEOMETRY wrong or EMAX_SPLINE too small!
At this point I am a little confused on how to proceed. I remembered that tip3p is a rigid FF and I started to look for constraining options for intramolecular distances and angles. I found in the same input of the above the section &CONSTRAINT &G3X3.
3) Thus, I defined the new input using this constrain that could probably explains the reason why CP2K was crushing before in this way (see third_tip3p.inp). However, also this test was unsuccessful with the following error:
" | Error in constraints setup!
| A constraint has been defined for a molecule type
| but the atoms specified in the constraint and the atoms defined for
| the molecule DO NOT match!
| This could be very probable due to a wrong connectivity, or an error
| in the constraint specification in the input file.
| Please check it carefully!"
Moreover, I also found in another thread here, that the specified constrained keyword works only for MD runs and not for GEO_OPT or CELL_OPT.
At the moment I don't have any clue in how to proceed to obtain a optimized geometry with tip3p model. For this reason I would like to ask if anybody have ever optimized with tip3p model, or can help me for setting the proper input.
Hope to hear from you.
Kindly,
Vittorio
Dear Vittorio
a CP2K input file for 32 TIP3P water molecules is attached.
I plan to provide template CP2K inputs for the common 3- and 4-site rigid and flexible water models in the CP2K data folder soon. I will announce that here when done.
HTH
Matthias
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Dear Vittorio
The G3X3 constraint, required for rigid 3-site water models, is not implemented in CP2K for the run types GEO_OPT and CELL_OPT.
Best
Matthias
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