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
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Published in Декабрь 16th, 2016
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? ?????? ????????? ??????????? ????????? ?? ??????????? ?????? ?????? ????????????? ????? ????? «?????? ? ???????? ???????????-???????????? ????????», ???????????? ?. ?????????? ? ?. ?????? ??? ???????????? 2?? ???? ??????? ????????? ?????????????? ?????????? ???. ? ????? ?????????? ????????????? ?????? ?????????? ? ????????? ???????????-???????????? ????????. ???????? ?????????? ??????? ? ?? ????????????? ???, ??? ????? ???????????? ? ???, ??? […]
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Published in Май 24th, 2016
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????? ????????? ?? ????????? ????? ?????????? ??? ?????????-?????????? 3?? ????? ? ?????? ????????. ???????: ??????? ?????????? ? ??????? ??????. ????? ??????????: ???????????? ????? ??????? ??? (????????????? 1,????.12). ????: 26-30 ???? 2017 ???? ????????? ??????? ??????? ???? ????????? ????? ? ????. ????????? ?????????: ?????? ? ????????? ?????? linux ?????? ? PyMOL: ???????????? ? ?????????????? ???????????? ???????? […]
Quantum chemistry information page
Published in Май 19th, 2015
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On this page we collect references to our resources, documentation and resources on other sites. All these data are very helpful for everybody who wants to learn practical quantum chemistry.
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Published in Май 16th, 2014
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?????? ?????????? ?? ?????????? ? ????? ??????? ????????????? ?????????????. ???????? ?? ????? ???????? ?????????? ????????? ? ??????? ???????????? ???????? ?? ??????? ?????? ???????? GROMACS ? ???????? ??? ??????? ????????, ??????????? ??? ???????? ?????????? ???????????-???????????? ????????, ? ????? ????????? ? ???????????? ?????????? ??????. ???????? ???????????? ? ?????? ?????? ??? ?????? ????????? ??????????, ????????? ?? 7-?? ?????????????? […]
?????? ?????????? ??????? ? matplotlib
Published in Октябрь 7th, 2013
Posted by comcon1 in ??? ???????
?????????? ???????????? ???????? ? matplotlib ????????? ? ????? ??????????? ??????????. ??? ????, ????? ?????? ??? ?????? ?????? ?????????? ??????????? ??????? ?????????? ??????????, ??? ?? ????? ????????, ??????? ????? ??????, ???????, ??????? ???????? ????, ??? ????? ? ?????? ??????. ? ?????? ?????? ???????? ??????????? ?????????? ?????? ???????, ?? ??????? ???????? ?? ?????? ????????? ???? ??????????? ??????.
??????: ????????? ???????? ?? ????????????? ????????? ?? ???????? ???????
Published in Апрель 8th, 2013
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????? ?????? ??????? ?? ?????? ???????????, ???????? ?????????, ??????? ?? ?????? ???????????? ?? ????????? ? ??????????? ???????. ??????????? ??????? ????? ?????? ??????????? ?????? ???????? ????????????, ??? ?????????? ?? ????????????????? ?????????? ?? ????????. ????????? ?????? ???????? ???????? ????? ?????????: ??? ?????? ????????? ??????? ?????????? ??????? ? ?????????? ????????? ???????? ? ??? ?????? ????????? ?????????? ?????? ?? […]
?????????? ?? ????????? ????????? TRAX
Published in Февраль 12th, 2013
Posted by Peter Mamonov in ??? ???????
????????? TRAX ????????? ???????? ?????? ??????? ???????????? ???????????????? ????????? ? ??????????????? ??????? ? ???? ???????? ?? ??????? ???? ?????????? ?? ??????? ?????????. ????? ????????? ????????? ???????? ?????? ??????? ?????????? (??????????) ?????????. ??? ?c??????? ????????? ?????????? ????????? ????????? ????????: ?????????? ????????????? ????? Python ? ????? ??????????????? ?????????, ???????? ? ?????? Enthought Python Distribution (EPD). ??????? EPD […]
plotting bifurcation diagram with pylab
Published in Февраль 21st, 2012
Posted by Peter Mamonov in ??? ???????
Plotting bifurcation diagram of the following map using pylab
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Published in Сентябрь 7th, 2008
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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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