On Sat, Dec 12, 2020, Kehinde Idowu wrote:
>Please can someone assist me with the scripts or ways to calculated
>Hydrogen bond and Dissociation constant (Kd) from either Protein-protein
>or protein-ligand MD simulation study either on GPU or CPU.
For hydrogen bonds, see the "hbond" action in cpptraj.
Estimating dissociation constants is an advanced topic. See the
chapters 23 and 34 in the Amber 2020 Reference Manual to get started.
You should expect a pretty steep learning curve, and a lot depends on
your system.
....good luck....dac
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Received on Sat Dec 12 2020 - 19:00:03 PST
