Hi Dong Xu
> I'd like to know exactly what differences are reflected in the ouptut
> energies using DCTYPE=1/3 vs. 2/4 ?
>
> Do "add 1-4 interactions to bond contributions" refer to E(INT)? But
> E(INT) = 0 with single trajectory approach...
Exactly, but assuming you are interested in binding free energies I don't see any conflict here since all internal contributions cancel out in the single trajectory approach and it doesn't matter whether they cancel out in E(INT), E(VDW) or E(ELE).
>
> "add 1-4 interactions to either electrostatic or vdW" means 1-4
> interactions are factored into E(ELE) and E(VDW), correct?
Correct, if you mean nonbonded 1-4 interactions.
>
> Would setting DCTYPE=2/4 better than DCTYPE=1/3?
I don't have an answer here since this is arbitrary in my opinion.
Cheers!
Hannes
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Received on Wed May 20 2009 - 13:50:57 PDT
