My starting calculations are purely static (DFT/xTB), and I'm just doing a basic conformational search. Will an MD run give more insights to the system? I did a preliminary blackbox AIMD simulation (only 5k fs) and... well the atoms moved. So what? Sorry for my lack of knowledge. My molecule has two rotamers separated by a rotational barrier. Should I expect an MD run (if long enough) to …

I see some hints on how to do this online, but it usually requires a never ending list of complex softwares. For people who use LAMMPS and split force fields, what is your usual process? What softwares do you use? Instead of a data file, do you just prepare parameter files? If so, how do you generate those? I use Gaussian 16 for initial DFT geometries by the way, so my starting point is a log f…

Hello all, I was running a second DFT calculation of AMP-adipate complex but ORCA was not able to complete the convergence and it stopped due to the time limit (it was running for 5 days). slurmstepd: error: *** JOB 5885612 ON c1305 CANCELLED AT 2024-03-29T11:36:36 DUE TO TIME LIMIT *** slurmstepd: error: *** STEP 5885612.0 ON c1305 CANCELLED AT 2024-03-29T11:36:36 DUE TO TIME LIMIT *** I…