Calculating intra van der Waals energy
- mostafa.razavi
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7 years 4 months ago #269
by mostafa.razavi
Hi,
As far as I know, "energy_lj" has two components of intra and inter, and "energy_intra" has two components of bonded and non-bonded. I need to separate one of these terms into their components in order to calculate the intra molecular van der Waals energy. Is there a way to do that without post processing?
Thanks,
-Mostafa Razavi
As far as I know, "energy_lj" has two components of intra and inter, and "energy_intra" has two components of bonded and non-bonded. I need to separate one of these terms into their components in order to calculate the intra molecular van der Waals energy. Is there a way to do that without post processing?
Thanks,
-Mostafa Razavi
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- ryangmullen
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7 years 4 months ago #273
by ryangmullen
Hi Mostafa,
energy_lj does include both intra- and intermolecular van der Waals contributions, but energy_intra only includes angle, dihedral and improper energies (no intramolecular non-bonded energies).
We have added functionality to the development version of Cassandra that allows the user to print out each of the energy components separately. This will be rolled out with the next release.
Ryan
energy_lj does include both intra- and intermolecular van der Waals contributions, but energy_intra only includes angle, dihedral and improper energies (no intramolecular non-bonded energies).
We have added functionality to the development version of Cassandra that allows the user to print out each of the energy components separately. This will be rolled out with the next release.
Ryan
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- mostafa.razavi
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7 years 4 months ago #283
by mostafa.razavi
Ryan,
FYI: According to page 46 of user_guide.pdf, "energy_intra: Total intramolecular energy of the system including bonded and non-bonded interactions in kJ/mol". I'm assuming that the use guide needs to be fixed.
When do you expect the next version to be released?
Thanks,
-Mostafa
FYI: According to page 46 of user_guide.pdf, "energy_intra: Total intramolecular energy of the system including bonded and non-bonded interactions in kJ/mol". I'm assuming that the use guide needs to be fixed.
When do you expect the next version to be released?
Thanks,
-Mostafa
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