Releases: m3g/mdanalysis
Releases · m3g/mdanalysis
19.340
19.323
19.148
19.136
- 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
- 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
17.138
17.137
- 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