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Add particle mesh Ewald and long-range LJ correction to GIST energy calculation #859

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Add particle mesh Ewald and long-range LJ correction to GIST energy calculation #859

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878b10a
add PME-GIST functionality
EricChen521 Nov 9, 2020
d700fe1
fix doE2016 label
EricChen521 Nov 9, 2020
4bf8613
PME-GIST function test
Mar 26, 2021
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2 changes: 1 addition & 1 deletion README.md
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Expand Up @@ -85,7 +85,7 @@ the following libraries:
CPPTRAJ also makes use of the following libraries that are bundled with CPPTRAJ. External ones can be used in place of these if desired.

* ARPACK; without this diagonalization of sparse matrices in `diagmatrix` will be slow
* [helPME](https://github.com/andysim/helpme), required for PME functionality
* [helPME](https://github.com/andysim/helpme), required for PME functionality such as PME-GIST
* XDR for reading GROMACS XTC trajectories
* TNG for reading GROMACS TNG trajectories

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