Date: Fri, 27 Nov 2020 17:15:49 +0000
Hello everyone,
I am running an absolute binding free energy calculation on a ABL kinase system ( ligand is isopropanol), I have applied distance based restraints to keep the ligand in the pocket:
However, after minimization, the system gets unstable in the temperature ramping simulation I get this: ( see picture below). Any ideas/thoughts on how to prevent this?
I have used softcore potentials and I am doing a stepwise de-charge, then disappearing the LJ interactions.
Thanks
Debarati
[cid:image001.png.01D6C4B6.D8F0CCC0]
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