Project ID: plumID:19.016
Name: Succinnic acid gamma polymorph
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 tested on v2.9 tested on master
2.conformers_solidbulk/plumed.dat tested on v2.9 tested on master
3.gamma_distortion/plumed.dat tested on v2.9 tested on master

Last tested: 26 Feb 2024, 07:37:53

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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