1.7.1

Version 1.7.1 (14 JAN 2023)

• [New feature] Implemented a method to load AMBER (PRMTOP file) parameters from the terminal (Thanks to @NithinChintala).

1.7.0

Version 1.7.0 (03 MAY 2021)

• [New feature] Now, molUP saves ORCA input files with pointcharges file according to the ONIOM Electrostatic Embedding Scheme: ONIOM=ScaleCharge=555500 (Default values of Gaussian Software).

1.6.8

Version 1.6.8 (15 MAR 2021)

• [Bug fixed] An issue prevented some Gaussian input files, created by other software, from properly loading in molUP.

1.6.7

Version 1.6.7 (9 MAR 2021)

• [Bug fixed] An issue prevented the animation of vibrational frequencies in some Gaussian output files.

1.6.6

Version 1.6.6 (21 JAN 2021)

• [Bug fixed] An issue prevented some Gaussian output files to load. This only affected Gaussian calculations restarted from checkpoint files.

1.6.5

Version 1.6.5 (29 JUN 2020)

• [Bug fixed] Some small vectors were not being displayed.

1.6.4

Version 1.6.4 (25 JUN 2020)

• [Bug fixed] Wrong element on atom types starting with numbers.

1.6.3

Version 1.6.3 (30 APR 2020)

• [Improvement] Now, molUP requires GNU-sed and GNU-grep when running on macOS. gsed and ggrep commands should be available on macOS. To install them, please install HomeBrew: /bin/bash -c "$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/master/install.sh)" and then: brew install grep gnu-sed
• [Improvement] molUP is now able to load Gaussian files whose coordinates are structured in the following format: " ,,,,"

1.6.2

Version 1.6.2 (8 JAN 2020)

• [New feature] A simple Tk console command was added to easily rename residues' names (Resname). Run "::molUP::changeResname VMD_SELECTION NEW_RESNAME", e.g.: "::molUP::changeResname "resid 53" VAL"

1.6.1

Version 1.6.1 (7 JAN 2020)

• [Improvement] Additional molecular groups were added to the "Add Molecule/Fragment" tool.