Re: [gmx-users] convert parameters of Buckingham potential to/from LJ potential

2011-10-26 Thread Justin A. Lemkul
Kan wrote: Dear gmx Users, I am trying to convert parameters of Buckingham potential to/from LJ potential. It seems that there is tool in Gromacs, g_sigeps which is capable of doing this. However,when I typed the following command: "./sigeps_mpi -nice 2 -A 6159492 -B 0.019891 -C 0.002692

[gmx-users] convert parameters of Buckingham potential to/from LJ potential

2011-10-26 Thread Kan
Dear gmx Users, I am trying to convert parameters of Buckingham potential to/from LJ potential. It seems that there is tool in Gromacs, g_sigeps which is capable of doing this. However,when I typed the following command: "./sigeps_mpi -nice 2 -A 6159492 -B 0.019891 -C 0.002692 -qi -1.041094 -qj