Hi,
I am using Amorphous cell module to construct polymer (2 repeat unit) with water molecules using COMPASS force field (charges: Use current) but after construction the total energy is positive but total energy should be negative. Can any one help me to solve this?.
Regards
hakkim
---- Geometry optimization ----
Energy units : kcal/mol
Frame Converged Total Non-bond H-bond van der Waals Electrostatic 3-Body Diagonal Bond Angle Torsion Inversion Cross terms
1 No 1477.116 -45.671 0.000 -45.671 0.000 0.000 1731.388 51.861 253.802 1425.020 0.705 -208.601
2 No 1480.261 -44.791 0.000 -44.791 0.000 0.000 1730.808 50.910 250.410 1428.682 0.806 -205.756
3 No 1499.587 -38.964 0.000 -38.964 0.000 0.000 1746.545 51.714 251.684 1437.534 5.614 -207.994
4 No 1477.576 -47.624 0.000 -47.624 0.000 0.000 1729.319 51.816 248.831 1428.015 0.658 -204.120
5 No 1483.160 -41.736 0.000 -41.736 0.000 0.000 1725.891 52.118 246.106 1425.306 2.360 -200.995
I am using Amorphous cell module to construct polymer (2 repeat unit) with water molecules using COMPASS force field (charges: Use current) but after construction the total energy is positive but total energy should be negative. Can any one help me to solve this?.
Regards
hakkim
---- Geometry optimization ----
Energy units : kcal/mol
Frame Converged Total Non-bond H-bond van der Waals Electrostatic 3-Body Diagonal Bond Angle Torsion Inversion Cross terms
1 No 1477.116 -45.671 0.000 -45.671 0.000 0.000 1731.388 51.861 253.802 1425.020 0.705 -208.601
2 No 1480.261 -44.791 0.000 -44.791 0.000 0.000 1730.808 50.910 250.410 1428.682 0.806 -205.756
3 No 1499.587 -38.964 0.000 -38.964 0.000 0.000 1746.545 51.714 251.684 1437.534 5.614 -207.994
4 No 1477.576 -47.624 0.000 -47.624 0.000 0.000 1729.319 51.816 248.831 1428.015 0.658 -204.120
5 No 1483.160 -41.736 0.000 -41.736 0.000 0.000 1725.891 52.118 246.106 1425.306 2.360 -200.995