<html><body><div style="font-family: times new roman, new york, times, serif; font-size: 12pt; color: #000000"><div>Hello,<br></div><div><br></div><div>first, I apologize if this is not the right mailing list, however it seemed more appropriate than user mailing list. <br></div><div><br></div><div>I would like to get the potential energy computed by gromacs without having to use the command line and the overhead of writing/reading the result in files. I had a look at the code and indeed it seems possible using mdlib, however I'm a bit overwhelmed by the complexity of the code.<br></div><div><br></div><div>From what I understood, I should call the function do_forces(), however it has many parameters, and after looking at do_md() ,<span class="mw-headline">mdrunner() </span>and <span class="mw-headline">main() </span>it seems there is quite a lot of things to set up before calling that function.<br></div><div><br>So here are some more precise questions:<br></div><div>*which initialization are required? should I just copy past some parts of mdrunner for that?<br></div><div>*how do I load a gromacs topology file?<br></div><div>*I guess I also need a forcerec, how do I create on too?<br></div><div>*If I want to modify the atoms positions, can I do it in mdAtoms directly?<br></div><div><br></div><div>I know these questions are rather vague, so if you could just point to which part of md_runner() and do_md() I should look at, it would greatly help!<br></div><div><br></div><div>Thanks!<br></div><div>Augustin Chevallier<br></div></div></body></html>