GMX-POTENTIAL(1) | GROMACS | GMX-POTENTIAL(1) |
gmx-potential - Calculate the electrostatic potential across the box
gmx potential [-f [<.xtc/.trr/...>]] [-n [<.ndx>]] [-s [<.tpr>]]
[-o [<.xvg>]] [-oc [<.xvg>]] [-of [<.xvg>]] [-b <time>]
[-e <time>] [-dt <time>] [-[no]w] [-xvg <enum>]
[-d <string>] [-sl <int>] [-cb <int>] [-ce <int>]
[-tz <real>] [-[no]spherical] [-ng <int>] [-[no]correct]
gmx potential computes the electrostatical potential across the box. The potential is calculated by first summing the charges per slice and then integrating twice of this charge distribution. Periodic boundaries are not taken into account. Reference of potential is taken to be the left side of the box. It is also possible to calculate the potential in spherical coordinates as function of r by calculating a charge distribution in spherical slices and twice integrating them. epsilon_r is taken as 1, but 2 is more appropriate in many cases.
Options to specify input files:
Options to specify output files:
Other options:
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2019, GROMACS development team
February 15, 2019 | 2019.1 |