Dan's
https://onlinelibrary.wiley.com/doi/10.1002/jcc.22984
Dan= Daniel J. Sindhikara
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- Oct 2021
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archive.ambermd.org archive.ambermd.org
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Both sander and NAB have MPI implementations of 3D-RISM
3D-RISM is only available in sander and NAB, and MPI is supported
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an approximate closure relation must beused. While many closures have been developed, at this time only three are implemented in 3D-RISM:
HNC, KH and PSE-n are 3 approximate closure relations implemented in Amber
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www.cresset-group.com www.cresset-group.com
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No accounting for protein movement
indeed
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