Re: [gmx-users] Missing LJ interaction

David van der Spoel wrote: Steve Fiedler wrote: Thank you for looking over the input and for suggestions Mark. Unfortunately, a comparison of the topologies with diff revealed no inconsistencies. GROMACS can correctly recognize the presence of the significant repulsion (e+10) between atoms 1

Re: [gmx-users] Missing LJ interaction

Steve Fiedler wrote: Thank you for looking over the input and for suggestions Mark. Unfortunately, a comparison of the topologies with diff revealed no inconsistencies. GROMACS can correctly recognize the presence of the significant repulsion (e+10) between atoms 1 and 5 when the atoms from

Re: [gmx-users] Missing LJ interaction

Thank you for looking over the input and for suggestions Mark. Unfortunately, a comparison of the topologies with diff revealed no inconsistencies. GROMACS can correctly recognize the presence of the significant repulsion (e+10) between atoms 1 and 5 when the atoms from both triatomic molecul

Re: [gmx-users] Missing LJ interaction

Steve Fiedler wrote: Dear all, I have encountered an unexpected behavior in which nonbonding values for close intermolecular pairs do not appear to be always present. I have reduced this problem to the configurational energy of two triatomic isomers. Everything looks OK to me - but you sho

[gmx-users] Missing LJ interaction

Dear all, I have encountered an unexpected behavior in which nonbonding values for close intermolecular pairs do not appear to be always present. I have reduced this problem to the configurational energy of two triatomic isomers. The LJ values correctly rise ten orders of magnitude upon del