AMBER Archive (2009)
Subject: [AMBER] MM-PBSA energy decomposition
From: Dong Xu (quantum_mania_at_yahoo.com)
I have a question about DCTYPE. The sample mmpbsa.in input script reads:
# Values 1 or 3 add 1-4 interactions to bond 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?