TraPPE forcefield file for water

[AlleksD]

Seems like the forcefield description of water water.def in TraPPE forcefield folder is not entirely correct:

• The attempt to use it in simulations fails with the error: " Unknown group type (should be 'Flexible' or 'Rigid')"
• It is likely because in the file the number of atoms is defined BEFORE the group type (lines 10 and 11). Once they are swapped, the simulations work fine
• IDs of the bonds are messed up (on lines 18-19: 0 and 0 instead of 0 and 1, probably). Is it important?

[patrickfuller]

I'd contact David Dubbeldam, the author of RASPA, about this.

[quantumcoyote]

Also, that file has a completely wrong water geometry (not SPC/E or TIPnP type).