On Tue, Feb 21, 2017, Mary Varughese wrote:
>
> Below is the result i got for a receptor ligand system in mmpbsa
> binding energy calculation. enthalpy and entropy parts. Could any one
> help me, how to calculate the uncertainty part in delta G from this
> result?
You have uncertainties in PBTOT and TSTOT, so combine those using the usual
error propagation rules to estimate the uncertatinty in the sum.
>
> Also how could i include the uncertainty or error in hbond distance
> (receptor ligand hbond) calculation obtained using ptraj on a complex
> trajectory. Could i include error if i calculate hbond distance on a
> single representative structure in vmd?
I don't understand what you want here: you could use cpptraj to compute the
ditribution of H-bond distances in your snapshots. That is not related in any
direct way to uncertainties in energies, however.
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Feb 21 2017 - 05:30:09 PST
