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Releases: m3g/mdanalysis

19.340

06 Dec 18:55
@m3g m3g
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  • Changed version file to 19.340
  • fixed too long line
  • added atom index to gmd output

19.323

19 Nov 13:44
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  • Changed version file to 19.323
  • fixed deltaframe in lifetime

19.148

28 May 19:29
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  • Changed version file to 19.148
  • fixed some bugs in gmd solute implementation
  • implemented solute atomic contributions - to be tested

19.136

16 May 15:25
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  • Changed version file to 19.136
  • fixed output file name for atom contrib with more than one dot in name
  • fixed calling of getnframes in energy
  • cleaned Makefile and removed file
  • added safeguards for ngroup3=0
  • added gm2
  • removed some other references to phi in gmd.f90
  • increased printing digits of some integers in gmd.f90

17.224

12 Aug 17:26
@m3g m3g
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  • Changed version file to 17.224
  • fixed initialization of md_sum, md_sum_random, and kb(i)
  • removed unused variables from gmd.f90 and align.f90
  • compute kb integral explicitly as the paper formula
  • improved number format in gmd output
  • simplyfied gmd output to show only main resutls
  • changed all GSS to GMD in gss.f90
  • changed gss to gmd inside gmd.inp file
  • in this version of gmd.90, some counts that were performed in previous versions, to compute the atomic-specific gmds, and perhaps the orientational factor of the gmd, were removed, for the simplicity of the code. Previous versions should be checked if these counts are to be restored.

17.221

09 Aug 12:21
@m3g m3g
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  • Changed version file to 17.221
  • changed name of gss.inp to gmd.inp
  • fixed definition of lastframe for reading multiple files

17.138

18 May 14:07
@m3g m3g
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  • Changed version file to 17.138
  • changed the name of gss to gmd

17.137

17 May 14:48
@m3g m3g
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  • Changed version file to 17.137
  • changed jacobi to ssyev in align; removed subroutine jacobi
  • changed lastframe>nframes to warning
  • added output of vmd errors in base scripts
  • fixed calculation of long range bulk error in the case of .not. usecutoff
  • added not using a cutoff as an option, and will compute nbulk from ntot-n(dbulk)
  • fixed initialization of random seed

17.108

18 Apr 12:49
@m3g m3g
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  • Changed version file to 17.108
  • updated input file of gss
  • fix printing of refatom type
  • prints type of reference atom
  • added irefatom option

17.107

17 Apr 12:32
@m3g m3g
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  • Changed version file to 17.107
  • fixed maxatom computation in gss