[gmx-users] question about GBSA and opls-aa

Baoqiang Cao bqcaomail at gmail.com
Mon Feb 28 16:51:46 CET 2011


I'm using GBSA with opls-aa force field and have some questions that I
couldn't find answers, I'd definitely be grateful if could get answer
of tips. How does GBSA treat 1-2(covalent bonded), 1-3(bonded angle),
1-4(improper torsion) interactions? Should they all contribute nothing
to GBSA energy or except 1-4?  Thanks in advance!


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