Hello, This has something to do with exclusion list. I have a special need and have to turn 1-3 interactions on, that is, I need nobonded interactions (vwd and electrostatic) included in energy calculations for atoms more than one bond away. I have tried the following, seems gmx still excludes 1-3 interactions because I have atom close contacts (less than 0.1 Angstroms)and like-charged atoms looking to each other, and my system stalls: (1) assign nrexcl with 1 in [ moleculetype ] (2) all bonds use function type 6 (3) what else? Best, Jianwei
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