| echo off; |
| setf mxdq 0.75; |
| setf mmbox 10.; |
| setf temp 300; |
| seti numstp 10; |
| setf bbox 35.; |
| use none box bond angle hybrid torsion nonbon; |
| monitor; |
| 0.000000 unknown potential type |
| 1181.693079 bond energy |
| 2056.767980 angle energy |
| 61.501074 hybrid energy |
| 533.960821 torsion energy |
| -15410.005122 non-bonded energy |
| -11576.082168 total potential energy |
| 8584.512662 total kinetic energy |
| -2991.569506 total energy |
| 20160.594829 total action |
| echo off; |
| tpac numstp .00001 temp; |
| monitor; |
| 0.000000 unknown potential type |
| 1184.181101 bond energy |
| 2142.294444 angle energy |
| 58.175584 hybrid energy |
| 528.275613 torsion energy |
| -15510.199509 non-bonded energy |
| -11597.272767 total potential energy |
| 8562.611532 total kinetic energy |
| -3034.661236 total energy |
| 20159.884299 total action |
| echo off; |
| use none tether; |
| analyze 0 1000000000; |
| RMSD 0.000003 Maximum Deviation 0.000015 |
| RMSD after superposition 0.000003 |
| 0.000000 tether restraint energy |
| 0.000000 total potential energy |
| exit; |
| exit 0 |
