I see water atoms are recognized by atomtypes in Antechamber (gaff and gaff2)
as:
ho-oh-ho
Insted of correct
hw-ow-hw
I see in the ATOMDEF files ow is not defined at all for gaff and gaff2
and I feel hw is incorrectly defined so ho takes priority ...
I can probably fix this definition myself, but it should be fixed in future ....
Help with fixing from experts will be apreciated anyway ...
Related question:
Did anybody try to modify the antechamber atom and bonds definition files
for some other force fields (Dreiding, UFF, MMFF96) ?
Michal Husak
UCT Prague, assoc. professor
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Received on Sat Sep 21 2024 - 22:00:02 PDT
