GROMACS version:
GROMACS modification: Yes/No
Here post your question I am currently doing MD simulation of a few peptides and their respective confirmations, however for instance if I am running mdrun of all conformations of a single peptide, the potential energy of the peptide is increasing rather than decreasing for one conformation and decreasing for the other. I have cross checked all the files and I don’t think there is any error. also how to resolve this issue.