Here is the tutorial about how to scan potential energy over specific internal coordinate (e.g. dihedral angle) ab initio and then transfer this trajectory into molecular mechanics package and compare them.
Scanning PES ab initio and in MM
Published in Май 19th, 2015
Posted by comcon1 in ??? ???????
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Метки
Последние записи
- MD Practice #1 — making toy force field
- ?????? ???????????-???????????? ???????? (?????)
- ????? ????????? ?? ????????? ?????
- 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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