I want to parameterize some LJ parameters of my system using a CustomNonbondedForce in OpenMM. I am running the calculation ad getting the below mentioned result.
Code: Select all
Liquid phase MD simulation #=======================================================================#
#| [92m Energy Component Analysis, Mean +- Stderr [Per Molecule] (kJ/mol) [0m |#
#=======================================================================#
HarmonicBondForce 2715.0289 +- 7.1220 [ 3.6346 +- 0.0095 ]
NonbondedForce -66580.8270 +- 27.9331 [ -89.1310 +- 0.0374 ]
CMMotionRemoverForce 1215.1523 +- 7.8391 [ 1.6267 +- 0.0105 ]
Potential Energy -62650.6455 +- 25.7679 [ -83.8697 +- 0.0345 ]
Kinetic Energy 7523.3888 +- 17.6821 [ 10.0715 +- 0.0237 ]
Temperature 298.6322 +- 0.7019 [ 0.3998 +- 0.0009 ]
Total Energy -55127.2567 +- 38.9880 [ -73.7982 +- 0.0522 ]
-------------------------------------------------------------------------
#========================================================#
#| [1;94m Gas phase molecular dynamics [0m |#
#========================================================#
#=======================================================================#
#| [92m Energy Component Analysis, Mean +- Stderr [Per Molecule] (kJ/mol) [0m |#
#=======================================================================#
HarmonicBondForce 2.9327 +- 0.1718 [ 2.9327 +- 0.1718 ]
NonbondedForce -446.2982 +- 0.1887 [ -446.2982 +- 0.1887 ]
CustomNonbondedForce 1.2796 +- 0.1838 [ 1.2796 +- 0.1838 ]
Potential Energy -442.0859 +- 0.3180 [ -442.0859 +- 0.3180 ]
Kinetic Energy 17.5865 +- 0.5531 [ 17.5865 +- 0.5531 ]
Temperature 282.0227 +- 8.8704 [ 282.0227 +- 8.8704 ]
Total Energy -424.4994 +- 0.7841 [ -424.4994 +- 0.7841 ]
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Is the CustomNonbondedForce being processed or not?
I shall be waiting for your reply.
Regards,
Robin Singh