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 2024, 21:02:23
Project description and instructions
Input files for metadynamics simulations performed with GROMACS 5.2 patched with PLUMED 2.3.
Submission history
[v1] 23 Apr 2019: original submission
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