Hi
I am just testing the use of gaff and gaff2 force field in another
calculation engine (GULP) ...
I would like to be 100% sure we had transformed all the energetic terms OK ...
I do not heave access to the AMBER calculation engine (leap ?) ...
Can anybody , please, send me some small molecules with gaff2
optimized energy ?
In PDB or mol2 format ...
I need them for results testing and comparison ....
I know the PDB small molecules database exist, but this molecules are
QM optimized - I want to make a head to head comparison
with gaff2 results ...
Michal Husak
UCT Prague
husakm.vscht.cz
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Received on Fri Sep 27 2024 - 08:00:02 PDT
