Dear All,
I am trying to equilibrate my system (protein =286 residues, ligand is C3N (6 atoms)287-RES_ID) and I am providing the input files I used.
The system tries to blow up in the heating phase I get ********energies.
I will really appreciate if you could go through the inputs once and let me know if I have setup anything wrong.
I have to restrain my ligand (287) throughout as it is a weak binder and will need to be tethered to the hotspot location.
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- application/octet-stream attachment: 1C_min.in
- application/octet-stream attachment: 1D_min.in
Received on Mon Dec 23 2019 - 13:00:02 PST
