Re: [gmx-users] prodrg 4.5beta generated topologies and exclusions

2009-06-15 Thread Mark Abraham
Dean Cue bas wrote: Hello all. Just a quick clarification, please. Reading the original GROMOS53A6 paper, it appears that 2nd neighbor (1-3) interactions are always excluded, and that third neighbor (1-4) non-bonding interactions are used, yet modified in some circumstances. The paper also

[gmx-users] prodrg 4.5beta generated topologies and exclusions

2009-06-13 Thread Dean Cuebas
Hello all. Just a quick clarification, please. Reading the original GROMOS53A6 paper, it appears that 2nd neighbor (1-3) interactions are always excluded, and that third neighbor (1-4) non-bonding interactions are used, yet modified in some circumstances. The paper also states that all (1-4)