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gxm_MMPBSA v.1.1.0
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@Valdes-Tresanco-MS Valdes-Tresanco-MS released this 16 Nov 21:53
· 1849 commits to master since this release
v.1.1.0
c5508a6

In this version, we have changed and implemented several functions:

  • Now supports carbohydrates as ligand. See this tutorial
  • Now supports metalloprotein-ligand complexes. See this tutorial. (it has limitations, see issue)
  • We changed the notation of the force fields, now the user can define any force field (We have only tested Amber and GLYCAM force fields) available in AmberTools. Charmm is not yet supported. See this section
  • We have added data folder to gmx_MMPBSA module. This folder contains the GLYCAM_06h-1 force field files (Compatible with amber99sb and early, see at http://glycam.org) which is not in AmberTools.
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