F P R S   website, discussed version: 8.2

Installation: Windows

• Unzip the downloaded "Complete Distribution" to a desired program folder, I use C:/Sci/tinker.
• Unzip "Executables" to, let say, C:/Sci/tinker/bin subfolder.
• Edit and copy tinker.bat to the program folder (or any other location).
• Associate tin-files with tinker.bat. For this purpose you can edit and use these file associations.
• Optionally create task,task1,task2,... folders where you will run TINKER jobs (one per physical core).
• Sample input files: tin, inp, key (modify path to force field parameter files).

Installation: Linux

• PBS submission script: primitive, advanced. To submit a job run qsub tinker/_pbs -N test1
• Keep force field parameter files in a common directory, e.g. ~/lammps/_prm.

Help

• wiki
• Command line parameters:
  • analyze xyz&key-filename code(E=energy,...)
  • dynamic xyz&key-filename nsteps timestep(fs, default is 1) snapshotstep(ps) ensemble(1=NVE,2=NVT,3=NPH,4=NPT) temperature(K) pressure(atm)
  • newton xyz&key-filename method(A=Auto) precondition(A=Auto) RMSgradient(default is 0.01 kcalmol/Ao)
  • minimize xyz&key-filename RMSgradient
  • xtalmin xyz&key-filename RMSgradient
  • saddle xyz1-filename xyz2&key-filename RMSgradient option(Y/N?Synchronous)
  • path xyz1-filename xyz2&key-filename npoints RMSgradient

Tips and tricks

• Common force fields modified by me: MM3