###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 25.1 February 2025 ## ## ## ## Copyright (c) Jay William Ponder 1990-2025 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Enter Parameter File Name [=NONE] : Undefined Atom Types or Classes : Type Atom Number Atom Type Atom Class Atom 1 0 0 Atom 2 0 0 Atom 3 0 0 Atom 4 0 0 Atom 5 0 0 Atom 6 0 0 Atom 7 0 0 Atom 8 0 0 Atom 9 0 0 Atom 10 0 0 Atom 11 0 0 The Tinker XYZ File Editing Utility Can : (1) Convert Simple XYZ File to Tinker Format (2) Offset the Numbers of the Current Atoms (3) Remove User Specified Individual Atoms (4) Remove User Specified Types of Atoms (5) Delete Inactive Atoms Beyond Cutoff Range (6) Insertion of Individual Specified Atoms (7) Replace Old Atom Type with a New Type (8) Assign Connectivities for Linear Chain (9) Assign Connectivities Based on Distance (10) Assign Atom Types for BASIC Force Field (11) Transfer Atom Types from Another Structure (12) Convert Units from Bohrs to Angstroms (13) Invert thru Origin to Give Mirror Image (14) Translate All Atoms by an X,Y,Z-Vector (15) Translate Center of Mass to the Origin (16) Translate a Specified Atom to the Origin (17) Translate and Rotate to Inertial Frame (18) Rotate All Atoms Around a Specified Axis (19) Move to Specified Rigid Body Coordinates (20) Move Stray Molecules into Periodic Box (21) Trim a Periodic Box to a Smaller Size (22) Make Truncated Octahedron from Cubic Box (23) Make Rhombic Dodecahedron from Cubic Box (24) Append a Second XYZ File to Current One (25) Create and Fill a Periodic Boundary Box (26) Soak Current Molecule in Box of Solvent (27) Place Monoatomic Ions around a Solute Number of the Desired Choice [=Exit] : Number of the Desired Choice [=Exit] : Number of the Desired Choice [=Exit] : Number of the Desired Choice [=Exit] : New Coordinates Written To : pyridine.xyz_2 ###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 25.1 February 2025 ## ## ## ## Copyright (c) Jay William Ponder 1990-2025 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Total Potential Energy : 85.4513 Kcal/mole Energy Component Breakdown : Kcal/mole Interactions Bond Stretching 28.0262 11 Angle Bending 30.1447 16 Out-of-Plane Distance 0.0000 5 Torsional Angle 0.0000 20 Van der Waals 27.2803 28