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Release 1.4.0
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@oostenbrink oostenbrink released this 15 Apr 16:06
· 835 commits to master since this release
release_1_4_0
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GROMOS 11 version 1.4.0 (February 2018)

New functionalities:

  • Extended TI [1].
  • Improved reading and checking of input parameters.
  • Speedup of pairlisting and nonbonded interactions.
  • Extension of tutorial and manual.

References:

  1. A. de Ruiter, C. Oostenbrink, Extended thermodynamic integration: Efficient prediction of lambda derivatives at nonsimulated points, J. Chem. Theory Comput. 12 (2016) 4476-4486, doi: 10.1021/acs.jctc.6b00458
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