Hi All,
I am runing a simple example of all-atom MD simulation in forcite. I found that a bond crossing boundary would cause bond energy extremely large. Is there anybody know how to fix this?
Total energy : 44406164337.867691 kcal/mol
Contributions to total energy (kcal/mol):
Valence energy (diag. terms) : 44406003468.216
Bond : 44405988274.136
Angle : 14717.730
Torsion : -292.619
Inversion : 768.968
Valence energy (cross terms) : 122946.946
Stretch-Stretch : 16313.566
Stretch-Bend-Stretch : -37837.345
Stretch-Torsion-Stretch : -198.137
Separated-Stretch-Stretch : 137606.641
Torsion-Stretch : 6685.121
Bend-Bend : 28.705
Torsion-Bend-Bend : -208.363
Bend-Torsion-Bend : 556.759
Non-bond energy : 37922.705
van der Waals : 37990.836
Long range correction : -5.177
Electrostatic : -62.954
Attachment is my input file. The system is composed of 5 polymer chain.
Appreciate.
I am runing a simple example of all-atom MD simulation in forcite. I found that a bond crossing boundary would cause bond energy extremely large. Is there anybody know how to fix this?
Total energy : 44406164337.867691 kcal/mol
Contributions to total energy (kcal/mol):
Valence energy (diag. terms) : 44406003468.216
Bond : 44405988274.136
Angle : 14717.730
Torsion : -292.619
Inversion : 768.968
Valence energy (cross terms) : 122946.946
Stretch-Stretch : 16313.566
Stretch-Bend-Stretch : -37837.345
Stretch-Torsion-Stretch : -198.137
Separated-Stretch-Stretch : 137606.641
Torsion-Stretch : 6685.121
Bend-Bend : 28.705
Torsion-Bend-Bend : -208.363
Bend-Torsion-Bend : 556.759
Non-bond energy : 37922.705
van der Waals : 37990.836
Long range correction : -5.177
Electrostatic : -62.954
Attachment is my input file. The system is composed of 5 polymer chain.
Appreciate.