ERG group members work with different types of molecules and consequently added new atomtypes into classical OPLS-AA distributed with GROMACS. Now the ERG patch of OPLS-AA force field is published at bitbucket as a repository.
OPLS-AA patch for different types of molecules
Published in Февраль 8th, 2016
Posted by comcon1 in Без рубрики
2 Comments
All-atom automatic OPLS-AA topology generator
Published in Май 30th, 2015
Posted by comcon1 in Без рубрики
OPLS-AA topology generation is a very complex task because of huge amount of the atomtypes described this force field. The OPLS-AA force filed contains more than 800 atom types that is nevertheless not sufficient for describing all the diversity of chemical structures. Thus, as parameters for new chemical fragments appears in literature the atomtype database […]
Метки
Последние записи
- MD Practice #1 — making toy force field
- Теория молекулярно-динамических расчетов (видео)
- Малый практикум по квантовой химии
- Compiling CP2K
- OPLS-AA patch for different types of molecules
- Reaction-diffusion systems in 2D space with python
- Constructing discrete Laplacian via sparse matrix
- All-atom automatic OPLS-AA topology generator
- Scanning PES ab initio and in MM
- Quantum chemistry information page
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