| commit | 1e629192d2c40444bbf8c11dd9647cefd99bf900 | |
| author | David van der Spoel <spoel@xray.bmc.uu.se> | |
| Tue, 20 Mar 2018 07:52:10 +0000 (20 08:52 +0100) | ||
| committer | David van der Spoel <spoel@xray.bmc.uu.se> | |
| Tue, 12 Jun 2018 14:10:07 +0000 (12 16:10 +0200) | ||
| tree | c1e58ef7c1968da8e33a18d98926d21e0544e8d0 | treesnapshot (tar.gz zip) |
| parent | 78b37bef36ee22867f84ed654892d6a901e31e74 | commitdiff |
Let gmx nmeig print thermochemistry.
The quasiharmonic entropy analysis computes vibrational entropy.
Here we add translational and rotational terms in order to compare
directly to experimental data. In addition the heat capacity and
vibrational internal energy are computed in the same manner.
The vibrational internal energy is printed as well.
A frequency scaling factor as is customary in quantum chemistry
code is available as well.
Change-Id: Ib9a76ecfc2f2cc27c90f3f9b58a924036a912e1f
The quasiharmonic entropy analysis computes vibrational entropy.
Here we add translational and rotational terms in order to compare
directly to experimental data. In addition the heat capacity and
vibrational internal energy are computed in the same manner.
The vibrational internal energy is printed as well.
A frequency scaling factor as is customary in quantum chemistry
code is available as well.
Change-Id: Ib9a76ecfc2f2cc27c90f3f9b58a924036a912e1f