This task is devoted to introduce GROMACS notation for force fields. We build the model of hydrazine molecule, introducing lone electron pair as an artificial atom. We set molecular conformations with pairs or by defining dihedral potential. Varying dihedral potentials or pairs we obtain different equilibrium conformations of hydrazine.
MD Practice #1 — making toy force field
Published in Октябрь 4th, 2018
Posted by comcon1 in ??? ???????
1 Comment
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
Комментарии
- SergGep in ?????? ?????????? ??????? ? matplot…
- web page in ?????? ???????????-???????????? ???…
- sergey in All-atom automatic OPLS-AA topology…
- ?? ????? in ?????? ???????????-???????????? ???…
- user in All-atom automatic OPLS-AA topology…
- best menu price… in ?????? ???????????-???????????? ???…
- Anggon Barua in All-atom automatic OPLS-AA topology…
- colon cancer cu… in ?????? ???????????-???????????? ???…
- game outsourcin… in ?????? ???????????-???????????? ???…
- jvaldiviezo in All-atom automatic OPLS-AA topology…