Re: [gmx-users] Initial cell size is smaller than the cell size limit

On 10/09/16 19:56, Faust SHI wrote: Hi Sir, When I just run my simulation after I use grompp to convert tpr file, the error occurs that "Fatal error: The initial cell size (4.18) is smaller than the cell size limit (11.011738), change options -dd, -rdd or -rcon, see the log file for

[gmx-users] Initial cell size is smaller than the cell size limit

Hi Sir, When I just run my simulation after I use grompp to convert tpr file, the error occurs that "Fatal error: The initial cell size (4.18) is smaller than the cell size limit (11.011738), change options -dd, -rdd or -rcon, see the log file for details”. Do you have any idea about what

Re: [gmx-users] About the QM/MM MD of Gromacs

Dear Clinton, Thanks for the information and your effort. Keep in mind however, that the points at which you request the electrostatic forces are always in angstrom. Even if with units=bohr keyword. This awk command converts coordinates of the MM atoms, which gromacs passes on in Bohr, into