AMBER Archive (2009)

Subject: [AMBER] MM-PBSA energy decomposition

From: Dong Xu (quantum_mania_at_yahoo.com)
Date: Wed Apr 29 2009 - 21:03:34 CDT

Hi,

I have a question about DCTYPE. The sample mmpbsa.in input script reads:

# Values 1 or 3 add 1-4 interactions to bond contributions.
# Values 2 or 4 add 1-4 interactions to either electrostatic or vdW
# contributions.

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...

"add 1-4 interactions to either electrostatic or vdW" means 1-4 interactions are factored into E(ELE) and E(VDW), correct?

Would setting DCTYPE=2/4 better than DCTYPE=1/3?

Thanks!

 Dong Xu
UC, San Diego
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