hi I have done the molecular docking and now I want to examine the dynamics. With the help of Open Babel, I have converted my file to Lamps format, but I have a problem with the coeffe data. Is there a way to get this data? Is the only way to define each hand?
Hi @dehghani,
Your question is clearly too vague to receive meaningful help regarding the scopes and objectives of the forum. Please, take a look at the guidelines of the forum. They can help you in pinning down your problem and formulating a proper question.
What you describe makes no sense for someone who does not know what you are actually doing and what you’re talking about. Which software are you using? What is your goal? Why do you have to convert file to LAMMPS inputs? Why do you need the coeff info in your trajectory analysis in the first place? What are you even simulating? All those questions do not have the start of an answer in your post. Therefore it is nearly impossible to help you.
If you are unfamiliar with LAMMPS and the making of input files you might take a look at the online manual. If you’re new to molecular modeling, you might need the help of a mentor that could guide you directly in your own environment and would be better suited to tell what your struggling with and how to deal with it.