Releases: m3g/packmol
Releases · m3g/packmol
18.164
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
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
Changed version file to 18.103
fixed initialization of nloop_type when there are fixed molecules
18.097
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
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
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
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
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
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
Changed version file to 17.221
changed license to MIT
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