colvars
Collective variables library for molecular simulation and analysis programs
파일 탐색기
최종 버전 다운로드 (.zip)파일 수가 많아 일부만 표시됩니다. 전체 파일은 위 다운로드 버튼으로 확인해 주세요.
- bug_report.md
- backend-template.yml
- check-cherry-pick.yml
- coverity.yml
- test-backends.yml
- test-library.yml
- version-maintenance.yml
- buildColvarsLepton.cmake
- buildColvarsTests.cmake
- CMakeLists.txt
- abf_data.cpp
- abf_data.h
- abf_integrate.cpp
- abmd.tcl
- abmd_minimal.tcl
- CMakeLists.txt
- colvar_traj.tcl
- colvars_grid.py
- extract_weights_biases.py
- gen_multimap.py
- Makefile
- mwABF_selection.tcl
- noe_to_colvars.py
- pathCV.tcl
- plot_colvars_traj.py
- poisson_integrator.cpp
- poisson_integrator_conv.cpp
- quaternion2rmatrix.tcl
- README.md
- test_scripted_gradients.tcl
- write_index_group.tcl
- CentOS7-devel.def
- CentOS9-devel-arm64.def
- CentOS9-devel.def
- CentOS9-oneAPI.def
- README.md
- build_test_library.cmake
- cleanup-gh-cache.sh
- compare_branch_commits.sh
- compile-gromacs.sh
- compile-lammps.sh
- compile-namd.sh
- compile-vmd.sh
- fix_unmerged_ours
- fix_unmerged_theirs
- generate-namd-makefile.sh
- generate-vmd-makefile.sh
- get_container
- get_spiff
- load-openmpi.sh
- load-recent-gcc.sh
- load-recent-git.sh
- Makefile
- patch_ref_files
- pre-commit
- print_pr_list.py
- README.md
- remove_spiff_format
- set-ccache.sh
- update-header-cpp.patch
- update-header-tex.patch
- version_functions.sh
- Doxyfile
- colvars-logo.pdf
- colvars-logo.svg
- .gitignore
- colvars-code-refs.bib
- colvars-engine-flags.tex
- colvars-refman-css.tex
- colvars-refman-gromacs.tex
- colvars-refman-lammps.tex
- colvars-refman-main.tex
- colvars-refman-namd.tex
- colvars-refman-tinkerhp.tex
- colvars-refman-vmd.tex
- colvars-refman.bib
- colvars-refman.tex
- colvars_diagram.eps
- colvars_diagram.odg
- colvars_diagram.pdf
- colvars_timestep_flowchart.ods
- cover-512px.jpg
- cover.jpg
- cover.svg
- cv_version.tex
- cvscript-fix-modify.tex
- cvscript-tcl.tex
- dense_nn.png
- empty.tex
- eulerangles.pdf
- extract_code_refs.py
- gen_cvscript_doc.tcl
- html5mjlatex.cfg
- Makefile
- postprocess_html.sh
- print_engine_versions.sh
- README.md
- remove_htmltags.py
- spin-tilt-scheme.pdf
- update_website.sh
- 01_NOE_restraints.colvars.in
- 02_aggregation.colvars.in
- 03_orientation.colvars.in
- 04_geometric_restraints.colvars.in
- 05_targeted_MD.colvars.in
- 06_ti_gaussian.colvars.in
- 07_permeation.colvars.in
- 08_relative_rotation.colvars.in
- 09_dipole_variance.colvars.in
- 10_pathCV.namd
- 11_polar_angles.in
- 12_DBC_restraint.in
- README.md
- gmxManageColvars.cmake
- gmxManageLepton.cmake
- colvarproxygromacs.cpp.patch
- colvarsforceprovider.cpp.patch
- colvarspreprocessor.cpp.patch
- colvarproxy_gromacs_version.h
- test.colvars.out
- test.colvars.state.stripped
- test.colvars.traj
- test.restart.colvars.out
- test.restart.colvars.state.stripped
- test.restart.colvars.traj
- get_initial_trajectory_file.sh
- get_structure_file.sh
- get_topology_file.sh
- gromacs-version.txt
- test.in
- test.mdp
- topol.top
- test.colvars.out
- test.colvars.state.stripped
- test.colvars.traj
- test.restart.colvars.out
- test.restart.part0002.colvars.state.stripped
- test.restart.part0002.colvars.traj
- disabled
- gromacs-version.txt
- test.colvars.traj
- nocvconfig.mdp
- run.sh
- test.colvars.out
- test.colvars.state.stripped
- test.colvars.traj
- test.restart.colvars.out
- test.restart.part0002.colvars.state.stripped
- test.restart.part0002.colvars.traj
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- test.restart.part0002.colvars.state.stripped
- test.restart.part0002.colvars.traj
- disabled
- gromacs-version.txt
- system.mdp
- test.colvars.dat
- test.tpr
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- system.mdp
- test.colvars.dat
- test.tpr
- system.mdp
- test.colvars.dat
- test.tpr
- system.mdp
- test.colvars.dat
- test.tpr
- cleanup.sh
- create_tpr.sh
- README.md
- run.sh
- system.mdp
- test.colvars
- system.mdp
- test.colvars
- system.mdp
- test.colvars
- system.mdp
- test.colvars
- cleanup.sh
- README.md
- run.sh
- test.colvars
- create_tpr.sh
- new_water_box.gro
- system.gro
- system.mdp
- system.top
- test.in
- test.restart.tpr
- test.tpr
- run_tests.sh
- test.colvars.out
- test.colvars.state.stripped
- test.colvars.traj
- test.restart.colvars.out
- test.restart.colvars.state.stripped
- test.restart.colvars.traj
- gromacs-version.txt
- test.in
- test.colvars.out
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- test.colvars.traj
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- gromacs-version.txt
- test.in
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- gromacs-version.txt
- test.in
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- test.histogram1.dat
- test.restart.colvars.out
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- test.restart.histogram1.dat
- gromacs-version.txt
- test.in
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- test.restart.histogram1.dat
- gromacs-version.txt
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- gromacs-version.txt
- test.in
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- test.pmf
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- test.restart.pmf
- gromacs-version.txt
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- test.restart.colvars.traj
- gromacs-version.txt
- test.in
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- gromacs-version.txt
- test.in
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- test.histogram1.dat
- test.restart.colvars.out
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- test.restart.histogram1.dat
- gromacs-version.txt
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- build_torch_model.py
- identity.pt
- test.in
- create_tpr.sh
- create_trr.py
- da.coor.pdb
- da.ndx
- da.pdb
- da.top
- da.trr
- da.vel.pdb
- da_nobox.pdb
- eigenvectors-localmin
- heavy_atoms_refpos.xyz
- posre.itp
- rmsd_atoms_random.xyz
- rmsd_atoms_refpos.xyz
- rmsd_atoms_refpos2.xyz
- test.mdp
- test.restart.tpr
- test.tpr
- run_tests.sh
- README.md
- .clang-format
- CMakeLists.txt.Lepton.patch
- CMakeLists.txt.patch
- gmxManageColvars.cmake.patch
- gromacs-mdmodules.patch
- update_patches_from_git.sh
- colvarproxy_lammps.cpp
- colvarproxy_lammps.h
- colvarproxy_lammps_version.h
- fix_colvars.cpp.patch
- test.colvars.state.stripped
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- test.restart.script.1.out
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- lammps-version.txt
- new_variable.in
- notes.txt
- test.in
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- test.restart.colvars.out
- test.restart.colvars.state.stripped
- test.restart.colvars.traj
- namd-version.txt
- test.in
- test.colvars.out
- test.colvars.state.stripped
- test.colvars.traj
- test.restart.colvars.out
- test.restart.colvars.state.stripped
- test.restart.colvars.traj
- namd-version.txt
- test.in
- test.colvars.out
- test.colvars.state.stripped
- test.colvars.traj
- test.restart.colvars.out
- test.restart.colvars.state.stripped
- test.restart.colvars.traj
- namd-version.txt
- test.in
- test.colvars.out
- test.colvars.state.stripped
- test.colvars.traj
- test.restart.colvars.out
- test.restart.colvars.state.stripped
- test.restart.colvars.traj
- namd-version.txt
- test.in
- test.colvars.out
- test.colvars.traj
- test.histogram1.dat
- test.restart.colvars.out
- test.in
- test.colvars.out
- test.colvars.state.stripped
- test.colvars.traj
- test.restart.colvars.out
- test.restart.colvars.state.stripped
- test.restart.colvars.traj
- namd-version.txt
- test.in
- test.colvars.out
- test.colvars.state.stripped
- test.colvars.traj
- test.restart.colvars.out
- test.restart.colvars.state.stripped
- test.restart.colvars.traj
- namd-version.txt
- test.in
- test.colvars.out
- test.colvars.state.stripped
- test.colvars.traj
- test.pmf
- test.restart.colvars.out
- test.restart.colvars.state.stripped
- test.restart.colvars.traj
- test.restart.pmf
- namd-version.txt
- test.in
- test.colvars.out
- test.colvars.state.stripped
- test.colvars.traj
- test.restart.colvars.out
- test.restart.colvars.state.stripped
- test.restart.colvars.traj
- namd-version.txt
- test.in
- test.legacy.in
- test.colvars.out
- test.colvars.state.stripped
- test.colvars.traj
- test.restart.colvars.out
- test.restart.colvars.state.stripped
- test.restart.colvars.traj
- compare_with_pytorch.py
- namd-version.txt
- test.in
- test.colvars.out
- test.colvars.state.stripped
- test.colvars.traj
- test.restart.colvars.out
- test.restart.colvars.state.stripped
- test.restart.colvars.traj
- namd-version.txt
- test.in
- test.colvars.out
- test.colvars.state.stripped
- test.colvars.traj
- test.restart.colvars.out
- test.restart.colvars.state.stripped
- test.restart.colvars.traj
- namd-version.txt
- test.in
- test.colvars.out
- test.colvars.state.stripped
- test.colvars.traj
- test.restart.colvars.out
- test.restart.colvars.state.stripped
- test.restart.colvars.traj
- namd-version.txt
- test.in
- test.colvars.out
- test.colvars.state.stripped
- test.colvars.traj
- test.hr.hist.dat
- test.restart.colvars.out
- test.restart.colvars.state.stripped
- test.restart.colvars.traj
- test.restart.hr.hist.dat
- namd-version.txt
- test.in
- test.colvars.out
- test.colvars.state.stripped
- test.colvars.traj
- test.restart.colvars.out
- test.restart.colvars.state.stripped
- test.restart.colvars.traj
- namd-version.txt
- test.in
- test.colvars.out
- test.colvars.state.stripped
- test.colvars.traj
- test.restart.colvars.out
- test.restart.colvars.state.stripped
- test.restart.colvars.traj
- namd-version.txt
- test.in
- test.legacy.in
- test.colvars.out
- test.colvars.state.stripped
- test.colvars.traj
- test.restart.colvars.out
- config.patch
- Make.depends.patch
- Makefile.patch
- .gitignore
- CITATION.cff
- COPYING.LESSER
- README-c++11.md
- README-totalforce.md
- README-versions.md
- README.md
# 설치 가이드
1. 코드 내려받기
git clone https://github.com/Colvars/colvars
깃허브에서 프로젝트 코드 전체를 내 컴퓨터로 내려받습니다.
cd colvars
방금 내려받은 프로젝트 폴더 안으로 이동합니다.
2. CMake
보통 추천사전 준비물
cd cmake
이 프로젝트의 관련 파일이 하위 폴더 안에 있어서, 먼저 그 폴더로 이동합니다.
mkdir build && cd build
빌드 결과물을 담을 폴더를 만들고 그 안으로 이동합니다.
cmake ..
소스코드를 분석해 빌드 설정 파일을 생성합니다 (build 폴더 안에서 실행해야 함).
make
생성된 빌드 설정을 바탕으로 실제 컴파일을 진행해 실행 파일을 만듭니다.
build 폴더 안에 실행 파일이 생성됐는지 확인하고, 직접 실행해보세요 (예: ./build/앱이름).
3. Make
보통사전 준비물
- Git GitHub에서 프로젝트 코드를 내려받으려면 필요합니다.
- Make Linux/macOS는 보통 기본 설치되어 있습니다. Windows는 별도 설치(예: MSYS2, WSL)가 필요합니다.
cd colvartools
이 프로젝트의 관련 파일이 하위 폴더 안에 있어서, 먼저 그 폴더로 이동합니다.
make
생성된 빌드 설정을 바탕으로 실제 컴파일을 진행해 실행 파일을 만듭니다.
에러 없이 끝나면 성공입니다. 생성된 실행 파일을 직접 실행해보세요.
// repository documentation
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