Added yml file

Author: Shaunak

MD.yml

@@ -0,0 +1,127 @@
+name: MD
+channels:
+  - conda-forge
+  - omnia
+  - defaults
+dependencies:
+  - _libgcc_mutex=0.1=conda_forge
+  - _openmp_mutex=4.5=1_gnu
+  - backcall=0.2.0=pyh9f0ad1d_0
+  - backports=1.0=py_2
+  - backports.functools_lru_cache=1.6.4=pyhd8ed1ab_0
+  - blosc=1.21.0=h9c3ff4c_0
+  - bzip2=1.0.8=h7f98852_4
+  - c-ares=1.17.1=h7f98852_1
+  - ca-certificates=2021.5.30=ha878542_0
+  - certifi=2021.5.30=py36h5fab9bb_0
+  - cftime=1.5.0=py36h4d9540e_0
+  - curl=7.77.0=hea6ffbf_0
+  - cycler=0.10.0=py_2
+  - cython=0.29.23=py36hc4f0c31_1
+  - fftw3f=3.3.4=2
+  - freetype=2.10.4=h0708190_1
+  - hdf4=4.2.15=h10796ff_3
+  - hdf5=1.10.6=nompi_h6a2412b_1114
+  - icu=67.1=he1b5a44_0
+  - ipykernel=5.3.4=py36h5ca1d4c_0
+  - ipython=7.16.1=py36h5ca1d4c_0
+  - ipython_genutils=0.2.0=py_1
+  - jpeg=9d=h36c2ea0_0
+  - jupyter_client=6.1.12=pyhd8ed1ab_0
+  - jupyter_core=4.7.1=py36h5fab9bb_0
+  - kiwisolver=1.3.1=py36h605e78d_1
+  - krb5=1.19.1=hcc1bbae_0
+  - ld_impl_linux-64=2.35.1=hea4e1c9_2
+  - libblas=3.9.0=9_openblas
+  - libcblas=3.9.0=9_openblas
+  - libcurl=7.77.0=h2574ce0_0
+  - libedit=3.1.20191231=he28a2e2_2
+  - libev=4.33=h516909a_1
+  - libffi=3.3=h58526e2_2
+  - libgcc-ng=9.3.0=h2828fa1_19
+  - libgfortran-ng=9.3.0=hff62375_19
+  - libgfortran5=9.3.0=hff62375_19
+  - libgomp=9.3.0=h2828fa1_19
+  - liblapack=3.9.0=9_openblas
+  - libllvm10=10.0.1=he513fc3_3
+  - libnetcdf=4.8.0=nompi_hcd642e3_103
+  - libnghttp2=1.43.0=h812cca2_0
+  - libopenblas=0.3.15=pthreads_h8fe5266_1
+  - libpng=1.6.37=h21135ba_2
+  - libsodium=1.0.18=h36c2ea0_1
+  - libssh2=1.9.0=ha56f1ee_6
+  - libstdcxx-ng=9.3.0=h6de172a_19
+  - libzip=1.8.0=h4de3113_0
+  - llvmlite=0.36.0=py36h05121d2_0
+  - lzo=2.10=h516909a_1000
+  - matplotlib=3.2.2=1
+  - matplotlib-base=3.2.2=py36h5fdd944_1
+  - mock=4.0.3=py36h5fab9bb_1
+  - mpi=1.0=openmpi
+  - mpi4py=3.0.3=py36h5e0461c_2
+  - mpiplus=v0.0.1=py36h9f0ad1d_1002
+  - ncurses=6.2=h58526e2_4
+  - netcdf4=1.5.7=nompi_py36h3d597d4_100
+  - nose=1.3.7=py_1006
+  - numba=0.53.1=py36h1328434_1
+  - openmm=7.4.2=py36_cuda101_rc_1
+  - openmmtools=0.20.3=pyhd8ed1ab_0
+  - openmpi=4.1.1=hbfc84c5_0
+  - openssl=1.1.1k=h7f98852_0
+  - parmed=3.2.0=py36_0
+  - pdbfixer=1.6=py_1
+  - pexpect=4.8.0=pyh9f0ad1d_2
+  - pickleshare=0.7.5=py_1003
+  - pip=21.1.3=pyhd8ed1ab_0
+  - prompt-toolkit=3.0.17=pyh06a4308_0
+  - prompt_toolkit=3.0.17=hd3eb1b0_0
+  - pymbar=3.0.5=py36h92226af_2
+  - pyparsing=2.4.7=pyh9f0ad1d_0
+  - pytables=3.6.1=py36hb7ec5aa_3
+  - python=3.6.12=hcff3b4d_2
+  - python-dateutil=2.8.1=py_0
+  - python_abi=3.6=2_cp36m
+  - pytz=2021.1=pyhd8ed1ab_0
+  - pyyaml=5.4.1=py36h8f6f2f9_0
+  - readline=8.1=h46c0cb4_0
+  - setuptools=49.6.0=py36h5fab9bb_3
+  - six=1.16.0=pyh6c4a22f_0
+  - sqlite=3.36.0=h9cd32fc_0
+  - tk=8.6.10=h21135ba_1
+  - tornado=6.1=py36h8f6f2f9_1
+  - traitlets=4.3.3=py36h9f0ad1d_1
+  - wcwidth=0.2.5=pyh9f0ad1d_2
+  - wheel=0.36.2=pyhd3deb0d_0
+  - xz=5.2.5=h516909a_1
+  - yaml=0.2.5=h516909a_0
+  - zeromq=4.3.4=h9c3ff4c_0
+  - zlib=1.2.11=h516909a_1010
+  - pip:
+    - astunparse==1.6.3
+    - biopython==1.79
+    - decorator==4.4.2
+    - griddataformats==0.5.0
+    - gsd==2.4.2
+    - jedi==0.17.2
+    - joblib==1.0.1
+    - jupyter-client==6.1.7
+    - jupyter-core==4.7.0
+    - mdanalysis==2.0.0
+    - mdtraj==1.9.5
+    - mmtf-python==1.1.2
+    - msgpack==1.0.2
+    - networkx==2.5.1
+    - numexpr==2.7.2
+    - numpy==1.19.4
+    - pandas==1.1.5
+    - parso==0.7.1
+    - pillow==8.0.1
+    - plumed==2.7.1
+    - ptyprocess==0.6.0
+    - pygments==2.7.3
+    - pyzmq==20.0.0
+    - repex==0.1
+    - scipy==1.5.4
+    - threadpoolctl==2.2.0
+    - tqdm==4.62.2
+prefix: /home/shaunak/miniconda3/envs/MD