TraPPE forcefield file for water
AlleksD opened this issue · comments
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?
I'd contact David Dubbeldam, the author of RASPA, about this.
Also, that file has a completely wrong water geometry (not SPC/E or TIPnP type).