Dear AMBER users,
I used opc3pol water model in my simulation and for that I loaded the
following commands in my initial set-up used by leap tool.
These are:
source leaprc.water.opc3pol
loadAmberParams frcmod.opc3pol_HMR4fs
Then, used gaff2 f for pyrrole one. Performed MM set-up and while running
QM-MM set-up I am getting the following error as:
Unable to correctly identify element O
Note: element guessing does not work with Hydrogen
Mass Repartitioning if ATOMIC_NUMBER is not
present in the topology file
How can I resolve this issue? It would be really great, if you kindly help
me with this.
Thanks & Regards
Kankana Bhattacharjee
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Received on Tue Jan 07 2025 - 00:00:02 PST
