93 |
|
" --rnemdr shell-resolved RNEMD statistics (temperature, \n density, angular velocity)", |
94 |
|
" --rnemdrt shell and angle-resolved RNEMD statistics \n (temperature, density, angular velocity)", |
95 |
|
" --nitrile electrostatic potential to frequency map based \n on the Cho nitrile fits", |
96 |
< |
" -m, --multipole average multipole moment contained within a \n cutoff sphere", |
96 |
> |
" -m, --multipole average multipole moments contained within \n cutoff spheres as a function of radius", |
97 |
|
0 |
98 |
|
}; |
99 |
|
|
1141 |
|
goto failure; |
1142 |
|
|
1143 |
|
break; |
1144 |
< |
case 'm': /* average multipole moment contained within a cutoff sphere. */ |
1144 |
> |
case 'm': /* average multipole moments contained within cutoff spheres as a function of radius. */ |
1145 |
|
|
1146 |
|
if (args_info->staticProps_group_counter && override) |
1147 |
|
reset_group_staticProps (args_info); |