Development of a new force field for the family of primary aliphatic amines using the three steps systematic parameterization procedure
The applicability of the three steps systematic parametrization procedure (3SSPP) to develop a force field for primary amines was evaluated in the present work. Previous simulations of primary amines show that current force fields (FF) can underestimate some experimental values under room conditions...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Institute for Condensed Matter Physics
2023-05-01
|
| Series: | Condensed Matter Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.5488/CMP.26.23603 |