blob: 1c099e8c8736f7b2d41513db1bc3081675fc36ee [file] [log] [blame]
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