Re: [votca] Gromacs problem with option -tableb

2016-12-16 5:33 GMT-07:00 mhuelsmann via votca : > Hey! > > I'm using Votca for the first time and I'm just trying out the csg-tutorials > which already worked fine for water. > > However, in the case of hexane, when I try to execute an inverse Boltzmann > iteration and a

[votca] Gromacs problem with option -tableb

Hey! I'm using Votca for the first time and I'm just trying out the csg-tutorials which already worked fine for water. However, in the case of hexane, when I try to execute an inverse Boltzmann iteration and a tabulated CG potential is used, I get a problem with the Gromacs mdrun -tableb