Which differences distinguish the use of the PDB and Tripos mol2 file formats in a R.E.DD.B. project ?
Five differences distinguish the use of the PDB and Tripos file formats in a R.E.DD.B. project: -8.1.– The Tripos file contains information about atom connectivities for both “Whole molecule” and “Molecule fragment” projects (while the PDB format does not contain any atom connectivity information). -8.2.- The Tripos file does not contain any information about the molecular conformation(s) and orientation(s) used in the charge derivation process (this information is stored in the PDB files for both “Whole molecule” and “Molecule fragment” projects). -8.3.- The Tripos file contains the atom charge values originating from the charge derivation procedure for both “Whole molecule” and “Molecule fragment” projects (while the PDB format does not contain any charge values). -8.4.- The Tripos file might contain force field atom type information for both “Whole molecule” and “Molecule fragment” projects (while the PDB format does not contain any force field related information). -8.5.- And the
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