パッケージ: python3-moltemplate (2.22.5-1)
python3-moltemplate に関するリンク
Debian の資源:
moltemplate ソースパッケージをダウンロード:
メンテナ:
外部の資源:
- ホームページ [moltemplate.org]
類似のパッケージ:
text-based molecule builder for LAMMPS
Moltemplate is a general cross-platform text-based molecule builder for LAMMPS. Moltemplate was intended for building custom coarse-grained molecular models, but it can be used to prepare realistic all-atom simulations as well. It supports the ATB molecule database, as well as a wide variety of existing force fields and models including: OPLSAA (2023) , OPLSUA (2008) , LOPLS (2015) , AMBER (GAFF,GAFF2) , DREIDING , COMPASS , MOLC , TraPPE (1998) , EFF , mW , ELBA (water) , and oxDNA2 . But it can also be used to build molecules using any of the exotic force fields (and atom styles) available in LAMMPS, including new force fields created by modifying the LAMMPS source code. (Note: Careful selection of atom types is necessary. Moltemplate does not support atom typing, and is not suitable for all-atom protein simulations.) Molecules can be copied, combined, and linked together as building-blocks to define new molecules (hierarchically). Once built, individual molecules and subunits can be customized (atoms, bonds, and subunits can be moved and deleted).
Moltemplate is inter-operable with ATB, LigParGen, AmberTools, OpenBabel, RED-server, VMD, topotools, PACKMOL, EMC, CellPACK, Vipster, struc2lammpsdf, and any other program that generates MOL2 or LAMMPS DATA (.lmpdat) files (by using the mol22lt.py and ltemplify.py file converters).
This package installs the executable scripts and library for Python 3.
その他の python3-moltemplate 関連パッケージ
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- dep: python3
- 対話式の高レベルオブジェクト指向言語 (デフォルト python3 バージョン)
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- dep: python3-numpy
- Python library for numerical computations (Python 3)
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- sug: moltemplate-doc
- text-based molecule builder for LAMMPS (documentation)