Free Energy Calculation Output

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Hi,

I just need a confirmation that the free energy output from FEP calculation contributes to just
deltaW_solvation part as in http://www.nwchem-sw.org/index.php/Release61:QMMM_Free_Energy, without the deltaW_QMinternal included. Or is it another way around? I have taken a look into the source code from https://github.com/jeffhammond/nwchem/blob/master/src/qmmm/task_qmmm_fep.F (around the line 675-700) and it's likely to be the first speculation but would need someone to confirm this too.

Also, to obtain a complete plot of free energy, here is what I understand. Because the free energy calculation is done between 2 beads (states), say A and B, B and C, or C and D (suppose we have 4 beads A,B,C and D). If I want a complete plot of free energy respect to state A (set to zero), do we simply calculate

deltaW_a,b = deltaW_QMint_a,b + deltaW_solv_a,b
deltaW_a,c = deltaW_QMint_a,c + deltaW_solv_a,b + deltaW_solv_b,c
deltaW_a,d = deltaW_QMint_a,d + deltaW_solv_a,b + deltaW_solv_b,c + deltaW_solv_c,d

?

Any idea would be greatly appreciated.
Edited On 3:47:48 PM PDT - Thu, Oct 17th 2013 by Tpirojsi

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Hi,

Nice to talk with you. I am trying to perform free energy calculation with NWChem.
According to my understanding, the free energy difference from FEP calculation does just the  \Delta W_{AB}^{solv} part. I also think your scheme is reasonable to calculate the energy difference between state A and D.

Best,

Jingbo
Edited On 1:02:40 AM PST - Fri, Nov 15th 2013 by Wjb0920


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