Non-visibility of energy related to CustomNonbondedForce
Posted: Wed Sep 20, 2023 5:03 am
Dear Forcebalance developers,
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.
The energy related to CustomNonbondedForce is not visible in the liquid phase simulation but it is coming only in the gas phase simulation. Why is it so?
Is the CustomNonbondedForce being processed or not?
I shall be waiting for your reply.
Regards,
Robin Singh
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 ]
-------------------------------------------------------------------------Is the CustomNonbondedForce being processed or not?
I shall be waiting for your reply.
Regards,
Robin Singh