Hi All
I run MD simulation of protein-ligand complex for 1ns. The system was initially equilibrated and minimized using CG and SD method.
The calculation was re-done using the same conditions, except the system was minimized this time using TNCG method.
The difference between the calculated GBSA energies for the two calculations was around 0.8 kcal/mol.
Is that normal? and what the scientific reason behind it?
Cheers
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Received on Sat Nov 12 2011 - 07:30:04 PST
