Re: [gmx-users] R: help with neighborsearching error

2009-02-17 Thread Justin A. Lemkul
Justin A. Lemkul wrote: Bad idea, if the minimization didn't converge. I should amend that: "Bad idea, if the minimization didn't converge to reasonable values of Epot and Fmax." -Justin Step 502, time 1.004 (ps) LINCS WARNING relative constraint deviation after LINCS: max 25670116.0

Re: [gmx-users] R: help with neighborsearching error

2009-02-17 Thread Justin A. Lemkul
Anna Marabotti wrote: Dear Justin, I would like to say that now all things work...but it isn't! I tried to minimize my system with emtol 500 and emstep 0.1, then 0.5, then with emtol 1000 and emstep 0.5 and 1, but this time I did not arrive to convergence. It seems to me that every time I us

[gmx-users] R: help with neighborsearching error

2009-02-17 Thread Anna Marabotti
Dear Justin, I would like to say that now all things work...but it isn't! I tried to minimize my system with emtol 500 and emstep 0.1, then 0.5, then with emtol 1000 and emstep 0.5 and 1, but this time I did not arrive to convergence. It seems to me that every time I use this system, it "behaves