| commit | 4d6c9eb9f4400178634991310e7bc2777c565963 | |
| author | David van der Spoel <spoel@xray.bmc.uu.se> | |
| Mon, 10 Sep 2018 16:51:33 +0000 (10 18:51 +0200) | ||
| committer | Mark Abraham <mark.j.abraham@gmail.com> | |
| Tue, 11 Sep 2018 11:57:53 +0000 (11 13:57 +0200) | ||
| tree | 6d8aea001f296db41ace947156e112327c798d70 | treesnapshot (tar.gz zip) |
| parent | 5181f8d11db55551cc7d1a0dad3ff1e61e9bb5a7 | commitdiff |
Added option to gmx nmeig to print ZPE.
The Zero-point energy is a fundamental property of compounds
that can be computed simply from the vibrational frequencies.
Since we have all that information available in gmx nmeig we
might as well compute and print it.
Added some comments about units for doxygen output.
Added warning for unphysical frequencies.
Change-Id: I8914898f56bfe39a2b8f0fb3ad9df9e22eaa61bf
The Zero-point energy is a fundamental property of compounds
that can be computed simply from the vibrational frequencies.
Since we have all that information available in gmx nmeig we
might as well compute and print it.
Added some comments about units for doxygen output.
Added warning for unphysical frequencies.
Change-Id: I8914898f56bfe39a2b8f0fb3ad9df9e22eaa61bf