The manual to FireFly program clearly explain why and how to use spherical or cartesian functions when working with different basis sets. Here we publish this part of manual. The fresh and whole manual you can find at the FireFly website, it is free for download and is very useful for both Firefly users and […]

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?????? ?????????? ?? ?????????? ? ????? ??????? ????????????? ?????????????. ???????? ?? ????? ???????? ?????????? ????????? ? ??????? ???????????? ???????? ?? ??????? ?????? ???????? GROMACS ? ???????? ??? ??????? ????????, ??????????? ??? ???????? ?????????? ???????????-???????????? ????????, ? ????? ????????? ? ???????????? ?????????? ??????. ???????? ???????????? ? ?????? ?????? ??? ?????? ????????? ??????????, ????????? ?? 7-?? ?????????????? […]

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?????????? ???????????? ???????? ? matplotlib ????????? ? ????? ??????????? ??????????. ??? ????, ????? ?????? ??? ?????? ?????? ?????????? ??????????? ??????? ?????????? ??????????, ??? ?? ????? ????????, ??????? ????? ??????, ???????, ??????? ???????? ????, ??? ????? ? ?????? ??????. ? ?????? ?????? ???????? ??????????? ?????????? ?????? ???????, ?? ??????? ???????? ?? ?????? ????????? ???? ??????????? ??????.

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???? ?? ???????? ?????????????? ?????????? ????????????????, ???????? ?????????? ??? ??????????? ???????????? ??????????, ??? ????????? ?????? ?????????????? ?????. ?????????????? ????? («computational chemistry») — ??? ??????, ??????? ???????????? ? ???? ??? ???????????? ?????? ???????????? ?????????, ??????????? ?? ???????????? ??????. ??????? ??????????????? ? ???????? ??? ??????, ????????? ??? ??? ?????????? ????????, ???????? ?????? ? ?????????? ? ???? ????????? […]

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Some distributives (gentoo, openSuse, etc.) contains default Pymol �without vmd molfile plugins. By the way these plugins are essential because give an ability to open trj, xtc, cube and other different useful file formats. Here is step-by-step instruction to compile pymol-1.4.x on openSuse 12.1 but I suppose it might work on other distributives as well.

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To build topology for the new molecule partial charges for atoms should be determined. Working in OPLS force field big amount of atom types with predefined partial charges allows you to chose atom type for almost every atom of your �new� compound. But In rest force fields you have no choice except use quantum chemistry […]

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Download script: memgen-0.0.2.tar.gz System requirements: python 2 (2.6 and higher), python openbabel library, python numpy library. Updates in new version (2016 sep): supports multi-residual lipids, numerates lipids correctly. If you are looking for topologies and structure files for lipids please read this post. The memgen script makes a bilayer membrane from different phospholipids and other […]

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? 1967 ???? ??????? ???? ? ????????????????? ??????????? Boeing ???????? ??? ?????????????, ??????????? ??????????? ? ??????????? (?????). ???? ??? ????????????????? ????????? ??????????? ? ?????????: ???????? ???????????? ???????? ?????????????? ?? ????????? ??????? ???????????? ?????????? ????????? ????? (????) ? ?? ??????? ?????????????? ???????.� ???? ??????? ????? ????? ?? 1 ?? 4 ? ???????? 100 ???. ??????? ??????? […]

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DSPC2: ??????????? ??????????? (????) — 1.82�10-3 ???/??, ??????? ?????? (????) — 54.7 ?2, POPE1,3: ??????????? ???????? ???????? — 10-20�C, ??????? ?????? ? ?/? ???? — 56.6 ?2, ??????? ?????? — 41.8 ?, DPPS4,5,6: ??????? ?? ????? (?/?) — 45-55 ?2; ??????????? ?.? — 329K; ?????? ??????: Chantal Par? and Michel Lafleur, Polymorphism of POPE/Cholesterol System: […]

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