Project ID: plumID:19.016
Name: Succinnic acid gamma polymorph
Archive: https://github.com/mme-ucl/plumed-nest-data/raw/master/succinnic_acid_input_files.zip
Category: materials
Keywords: Succinnic acid, conformers, polymorphs, metadynamics
PLUMED version: 2.3
Contributor: Matteo Salvalaglio
Submitted on: 23 Apr 2019
Publication: P. Lucaioli, E. Nauha, I. Gimondi, L. S. Price, R. Guo, L. Iuzzolino, I. Singh, M. Salvalaglio, S. L. Price, N. Blagden, Serendipitous isolation of a disappearing conformational polymorph of succinic acid challenges computational polymorph prediction. CrystEngComm. 20, 3971–3977 (2018)
PLUMED input files
| File | Compatible with |
|---|---|
| 1.singleSUC_water/plumed.dat |   |
| 2.conformers_solidbulk/plumed.dat | |
| 3.gamma_distortion/plumed.dat | |
Last tested: 22 Apr 2025, 10:23:52
Project description and instructions
Input files for metadynamics simulations performed with GROMACS 5.2 patched with PLUMED 2.3.
Click here to open manual pages for actions used in this project.
Submission history
[v1] 23 Apr 2019: original submission
Badge
Click on the image below and get the code to add the badge to your website!
