Inter molecule vdw
- tliyan1
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5 years 9 months ago #494
by tliyan1
Hi, when i did a single step for two particles in a defined distance, i noticed there is a 100 factor difference in the Inter molecule vdw energy (initial) in the out put file and my calculations by hand. Is there any factors that i am missing which Cassandra doing. I assumed the out put energy is in kj/mol. This was for just two molecules with three atoms on each molecule single point calculation. Thanks
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- ryangmullen
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5 years 9 months ago #495
by ryangmullen
Hi Thilanga,
I take it you are reading your energies from the log file and not a property file? In the property file, energies are output in kJ/mol. In the log file, energies are output in internal "atomic" units (at least in v1.2). The conversion from internal units to kJ/mol is indeed a factor of 100. You can see this in global_variables.f90:
!Factor to convert atomic energy (amu A^2/ ps^2) to kJ/mol
REAL(DP), PARAMETER :: atomic_to_kJmol = 0.01_DP
Hope that helps,
Ryan
I take it you are reading your energies from the log file and not a property file? In the property file, energies are output in kJ/mol. In the log file, energies are output in internal "atomic" units (at least in v1.2). The conversion from internal units to kJ/mol is indeed a factor of 100. You can see this in global_variables.f90:
!Factor to convert atomic energy (amu A^2/ ps^2) to kJ/mol
REAL(DP), PARAMETER :: atomic_to_kJmol = 0.01_DP
Hope that helps,
Ryan
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