Hi Mark, sorry, but could you be more specific whenyou say "Combine the topologies"? Was not it what I had done early? Thank you eef
> The error you report is potentially of the everyday > http://wiki.gromacs.org/index.php/blowing_up variety. See > http://wiki.gromacs.org/index.php/Errors#1-4_interaction_not_within_cut-off > > First, get your separated-molecules topology and initial structure > working for basic MD. Then combine the topologies. Only then introduce > your next layer of complexity with constraints-restraints. Then worry > about PMF stuff. Even for experts, troubleshooting where something went > wrong is easier if you only make one lot of changes at a time before > testing for correctness. _______________________________________ Eudes Eterno Fileti Centro de Ciências Naturais e Humanas Universidade Federal do ABC Rua Santa Adélia, 166 - Bloco B, Sala 1048 09210-170 Santo André - SP Brasil +55.11.4437-8408 skype: eefileti http://cromo.ufabc.edu.br/~fileti/
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