Published March 7, 2020
| Version v1
Dataset
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ECC: Tetramethyl-ammonium - Acetate. GAFF-BCC, scaled charges (0.75)
Authors/Creators
- 1. Institute of Chemistry and Biochemistry of the Czech Academy of Sciences
Description
GAFF forcefield with scaled BCC charges for TMA and ACE in SPCE water, as downloaded
from virtualchemistry.org
* 100 ns NPT for equilibrium box size
* 100 ns NVT equilibration
* 20 ns NVT production
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