This PyMol script is capable of generating a set of a molecule’s conformations, which can be further used to calculate their potential energy or any other properties. The script enables one to vary several internal degrees of freedom (DOFs) synchronously as well as scanning over a multidimensional grid in a space of DOFs. To use […]
PyMol script for scanning potential energy surfaces
Published in Декабрь 9th, 2013
Posted by Peter Mamonov in Без рубрики
No Comments
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
Комментарии
- SergGep in Пример построения …
- web page in Теория молекулярно…
- sergey in All-atom automatic OPLS-AA topology…
- 당진 스크… in Теория молекулярно…
- user in All-atom automatic OPLS-AA topology…
- best menu price… in Теория молекулярно…
- Anggon Barua in All-atom automatic OPLS-AA topology…
- colon cancer cu… in Теория молекулярно…
- game outsourcin… in Теория молекулярно…
- jvaldiviezo in All-atom automatic OPLS-AA topology…