Date: Wed, 9 Aug 2023 20:58:04 +0000
[cid:d57b684e-bc7e-4a85-a1d4-e9d7492a08ad]
Hello all
Any inputs on how to troubleshoot this error? I did a checkstructure run on the minimized pdb file and I do not see cpptraj spitting out any issues there? Any guidance on where to look and what to look for?
This is when I am heating the system keeping the protein backbone and ligand restrained in the pocket.
Debarati
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