- #1
Lambin
- 1
- 0
Hello PF,
I've been given the daunting task of performing energy minimization calculations for my undergraduate research assignment. Is there someone with experience using TINKER? I wanted to use the dynamics.exe for calculations of a protein peptide sequence and it's asking me to enter a coordinate file name. I use Avogadro to create a file of the protein coordinates in the appropriate file format it requests, .xyz. So my problem is, where is the TINKER directory folder located? It is to my understanding that I have to put my coordinate file in the directory folder for the program to invoke it. I tried putting it into the folder that contains the program, but that didn't work.
Included with the TINKER bundle package is a bunch of executable programs that performs a variety of different calculations... I've read through their user manual, and tried looking through tutorials online but no luck thus far.
I've been given the daunting task of performing energy minimization calculations for my undergraduate research assignment. Is there someone with experience using TINKER? I wanted to use the dynamics.exe for calculations of a protein peptide sequence and it's asking me to enter a coordinate file name. I use Avogadro to create a file of the protein coordinates in the appropriate file format it requests, .xyz. So my problem is, where is the TINKER directory folder located? It is to my understanding that I have to put my coordinate file in the directory folder for the program to invoke it. I tried putting it into the folder that contains the program, but that didn't work.
Included with the TINKER bundle package is a bunch of executable programs that performs a variety of different calculations... I've read through their user manual, and tried looking through tutorials online but no luck thus far.