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add install info to docs
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ALescoulie committed Jun 13, 2024
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2 changes: 1 addition & 1 deletion docs/install.rst
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Installation
============

MD-SAPT can be installed from the psi4 Conda repo like so:
MD-SAPT can be installed using Conda with the following:

.. code-block:: bash
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6 changes: 5 additions & 1 deletion docs/quick.rst
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Expand Up @@ -27,7 +27,8 @@ The following steps describe how to set up the input YAML file.

4. Specify the pairs of residues from the numbers in step 3

5. Specify trajectory, optimization, and SAPT settings
5. Specify trajectory, optimization, `SAPT method <https://psicode.org/psi4manual/master/sapt.html#sapt-level>`_, `basis set <https://psicode.org/psi4manual/master/basissets_byelement.html#apdx-basiselement>`_ , and Psi4 settings (see `psi4 documentation <https://psicode.org/psi4manual/master/index.html>`_ for more information)


Here is an example of a filled-out YAML file:

Expand All @@ -39,13 +40,16 @@ Here is an example of a filled-out YAML file:
settings:
reference: "rhf"
save_output: true
simulation:
ph: 7.0
charge_guesser: "standard"
# charge_guesser: 'rdkit' # to use rdkit. Make sure it is installed first.
system_limits:
ncpus: 32
memory: "80GB"
analysis:
### This section is for running TrajectorySAPT. To run other types of analyses, see below.
type: "trajectory"
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