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MuSSIC_v1.1

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@hbkolli hbkolli released this 15 Apr 15:02
· 13 commits to master since this release
v1.1
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MuSSIC_v1.1 is the second release addressing a bug fix in rdf calculation and few options added for better usability

  • Bug fix: A major issue in rdf calculation which was causing differences in low Q region particularly in long polymer cases has been solved. The option for manual deuteration has been removed from inputs as it is no longer needed for polymer cases.
  • An option for NPT trajectories (xyz format) has been included. User has to modify the trajectory to avail this option (details given in the user guide)
  • User can opt for three different types of run on atomistic and CG trajectories (details provided in user guide)
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