Hello,
after trying to run the LiGaMD3 according to the tutorial
(
https://figshare.com/s/b4cfa9118a5b602faf19) I cannot manage yet to
obtain the implied functionality of the specific ligand boost, instead I
do not get any applied potential at all. I've attached the input
configuration file for the equilibration and an abstract from the
corresponding output.
My protein goes from atom 1 to atom 2803 and the ligand has the resid
186 and the solvated system consists of 43029 atoms.
If anybody has used the LiGaMD before and has a hint to get it running,
I would appreciate it a lot!
Thanks you in advance.
Kind regards
Marlon
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Received on Wed Dec 04 2024 - 11:00:08 PST
