期刊论文详细信息
| Journal of the Brazilian Chemical Society | |
| MKTOP: a program for automatic construction of molecular topologies | |
| Ribeiro, André A. S. T.1 Horta, Bruno A. C.1 Universidade Federal do Rio de Janeiro, Rio de Janeiro, Brazil1 Alencastro, Ricardo B. de1 | |
| 关键词: molecular mechanics; atom-type recognition; molecular topology; GROMACS; OPLS; | |
| DOI : 10.1590/S0103-50532008000700031 | |
| 学科分类：化学（综合） | |
| 来源: SciELO | |
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【 摘 要 】
Molecular mechanics methods are widely-used for simulations of biomolecules. A molecular topology file containing all atom types, which depend on the chemical environment, must be constructed. MKTOP is a free-software capable of automatic atom type recognition and construction of molecular topologies for GROMACS, being a useful tool for its users.
【 授权许可】
Unknown
【 预 览 】
| Files | Size | Format | View |
|---|---|---|---|
| RO201912050580520ZK.pdf | 79KB |  download |
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