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Releases: m3g/packmol

18.164

13 Jun 19:21
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  • Changed version file to 18.164
  • added short_radius and short_radius_scale options
  • added short_tol_dist and short_tol_scale options
  • added fscale option
  • fixed typo in comments

18.104

14 Apr 10:59
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  • Changed version file to 18.104
  • correct format output for hetatm
  • prints atom numbers in hexadecimal format when greater than 99999 in PDB files

18.103

13 Apr 17:30
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  • Changed version file to 18.103
  • fixed initialization of nloop_type when there are fixed molecules

18.097

07 Apr 15:19
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  • Changed version file to 18.097
  • fixed bug in pdb output file writting when the pdb file has some remarks or comments. Thanks Stephan Schott for point it out.
  • Merge pull request #12 from susilehtola/master
  • Installation target directory.
  • Merge pull request #11 from susilehtola/master
  • Installation directive and script demonstrating usage of CMake.
  • Add CMake support.
  • changed link of page in readme.md
  • updated release.sh file to upload file to m3g page

18.013

13 Jan 16:16
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  • Changed version file to 18.013
  • changed le to lt in nloop and moved checkpoint to the end if loop >= nloop
  • added nloop0 option to set independently the number of loops of the initial phase packing

18.008

08 Jan 17:53
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  • Changed version file to 18.008
  • added safeguard for nloop/10 = 0 in initial
  • added the possibility of setting nloop independently for each type of molecule

18.002

02 Jan 14:04
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  • Changed version file to 18.002
  • fixed bug in using variable radii with fixed molecules (thanks to Martin Brehm for reporting)
  • just changed were radii are set

17.333

29 Nov 18:38
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  • Changed version file to 17.333
  • fixed bug in setting all_type_fx which affected printing of imperfect packings (thanks to Matias Machado for reporting).

17.332

28 Nov 18:46
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  • Changed version file to 17.332
  • implemented packall option to pack all molecules at once from the beginning
  • added printing of running time even for imperfect packings

17.221

09 Aug 23:48
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  • Changed version file to 17.221
  • changed license to MIT