A carregar...
Virial Based Berendsen Barostat on GPUs using AMOEBA in Tinker-OpenMM
The Tinker-OpenMM package for AMOEBA molecular dynamics on GPU has long been limited to the Monte Carlo barostat due to the lack of virial calculation. In this paper, we report the calculation of the internal virial for the AMOEBA forcefield. This constitutes the first GPU implementation of a polari...
Na minha lista:
| Publicado no: | Results Chem |
|---|---|
| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2019
|
| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8049534/ https://ncbi.nlm.nih.gov/pubmed/33868909 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.rechem.2019.100004 |
| Tags: |
Adicionar Tag
Sem tags, seja o primeiro a adicionar uma tag!
|