The interfaces to the QM programs are
set TeraChem_COMMAND to the TeraChem execution command.
See User's guide for installation http://www.petachem.com/doc/userguide.pdf
Notes:
qr.refine model.pdb model.mtz mode=refine engine_name=terachem The default runs a HF-D3(BJ)/6-31G calculation.
set ORCA_COMMAND to the ORCA execution command.
see https://orcaforum.kofo.mpg.de/app.php/portal for more information
Notes:
For parallel execution of ORCA the ``ORCA_COMMAND`` should contain the full path to the `orca` binary. qr.refine model.pdb model.mtz mode=refine engine_name=orca quantum.method sets the DFT functional. quantum.basis sets the AO basis set.
The Gaussian ASE interface is currently written against g16.
Notes:
qr.refine model.pdb model.mtz mode=refine engine_name=gaussian The default runs hf/sto-3g calculations. quantum.method sets the DFT functional. quantum.basis sets the AO basis set.
same as for turbomole itself
Notes:
The default runs BP86/def2-SV(P) calculations. only RI-J calculations. quantum.method sets the DFT functional. quantum.basis sets the AO basis set.
Notes:
qr.refine model.pdb model.mtz mode=refine engine_name=mopac default runs PM7
Notes:
The default runs GFN2-xTB with GBSA
example using the older GFN1-xTB:
qr.refine model.pdb model.mtz quantum.engine_name=xtb quantum.method='--gfn 1 --gbsa h2o'
requirements
The ASE calculator for ANI is available at: https://github.com/isayev/ASE_ANI
There are multiple branches, including a python 2.7 branch.
git clone -b python27_cuda91 https://github.com/isayev/ASE_ANI.git
go the /path/to/phenix-1.14rc1-3161/build/lib and symlink libboost_python.so as libboost_python.so.1.63.0
go the /path/to/phenix-1.14rc1-3161/build/lib and symlink libboost_numpy.so as libboost_numpy.so.1.63.0
copy all files in qr-ani/requirement to /path/to/phenix/build/lib
Notes
To see the ANI engine is installed:
qr.refine model.pdb model.mtz mode=refine engine_name=ani
requirements
We need to install pytorch https://github.com/pytorch/pytorch
export CMAKE_PREFIX_PATH=/phenix/path/build
phenix.python -m pip install numpy pyyaml mkl mkl-include setuptools cmake cffi typing
git clone --recursive https://github.com/pytorch/pytorch.git
cd pytorch
MACOSX_DEPLOYMENT_TARGET=10.14 CC=clang CXX=clang++ NO_CUDA=1 NO_NNPACK=1 phenix.python setup.py install (Mac)
Please change MACOSX_DEPLOYMENT_TARGET as same as your Mac version
NO_NNPACK=1 USE_CUDNN=0 NO_DISTRIBUTED=1 phenix.python setup.py install (Centos)
If you have a cmake error cmake:command not found, that is probably because cmake path not in PATH, (bash)
export PATH=$PATH:/phenix/path/base/bin
Numpy might also have to be upgraded
To install torchani please go to https://github.com/aiqm/torchani
We need to install the qrefine branch.
git clone https://github.com/zasdfgbnm/torchani -b qrefine
cd torchani
phenix.python -m pip install .
cd examples
phenix.python energy_force.py
Then you should see the energy and forces printed out.
Notes:
example using the default ani-1x_8x model:
qr.refine model.pdb model.mtz engine_name=torchani
the newer ani-1ccx_8x is still being added, but when it is implemented you can then use it by:
qr.refine model.pdb model.mtz engine_name=torchani quantum.method='ani-1ccx_8x'
The important thing to remember when using these models is that they are currently only trained on C,H,N and O atoms. An error will be raised if your pdb contains atoms that are not supported.
requirements
phenix.python -m pip install pyscf
More information: https://sunqm.github.io/pyscf/install.html
Notes:
The default runs a Hartree Fock calculation.
qr.refine model.pdb model.mtz engine_name=pyscf
This helper functionality adds dispersion (DFT-D3) and/or BSSE (gCP) corrections to another interface.
Examples:
adds "-D3(BJ)" to B3LYP calculations. Functional needs to parametrized and "-bj or -zero" needs to be specified:
qr.refine [usual options] quantum.qm_addon=dftd3 quantum.qm_addon_method="b3-lyp -bj"
The qm_addon_method string will be handed down the dftd3 program as -func <qm_addon_method>
adds "gCP correction for HF/6-31G" to any QM results. Basis sets needs to parametrized. Will output an error if a basis is not available (overview of parameter sets available if calling "gcp -h"):
qr.refine [usual options] quantum.qm_addon=gcp quantum.qm_addon_method="hf/631g"
The qm_addon_method string will be handed down the gcp program as -l <qm_addon_method>
If both correction should be applied at the same time (qm_addon=gcp-d3) then string input for each programs need to be separated by a plus (+) sign where the gcp string is given first:
qr.refine [usual options] quantum.qm_addon=gcp-d3 quantum.qm_addon_method="hf/631g+b3-lyp -bj"
The dftd3 and gcp programs need to be installed separately and can be obtained from Prof. Grimme (https://www.chemie.uni-bonn.de/pctc/mulliken-center/software) The gCP and D3 corrections are described herein: