| echo off; |
| setf mxdq 0.75; |
| setf mmbox 10.; |
| setf temp 300; |
| seti numstp 125; |
| setf bbox 35.; |
| use none box bond angle hybrid torsion nonbon; |
| monitor; |
| 0.000000 unknown potential type |
| 1150.111683 bond energy |
| 2124.783269 angle energy |
| 61.513191 hybrid energy |
| 530.429281 torsion energy |
| -15696.510865 non-bonded energy |
| -11829.673440 total potential energy |
| 8575.179102 total kinetic energy |
| -3254.494338 total energy |
| 20404.852543 total action |
| echo off; |
| tpac numstp .00001 temp; |
| monitor; |
| 0.000000 unknown potential type |
| 1164.950258 bond energy |
| 2210.622502 angle energy |
| 69.050574 hybrid energy |
| 550.053375 torsion energy |
| -15837.193293 non-bonded energy |
| -11842.516585 total potential energy |
| 8578.818323 total kinetic energy |
| -3263.698262 total energy |
| 20421.334907 total action |
| use none tether; |
| analyze 0 1000000000; |
| RMSD 0.749207 Maximum Deviation 2.795623 |
| RMSD after superposition 0.748811 |
| 5378.481231 tether restraint energy |
| 5378.481231 total potential energy |
| exit; |
| exit 0 |