I am following Justin’s lysozyme tutorial, in which the mdp files include
My questions are
The so-called “use the following settings in the mdp” only refers to the md.mdp file?
The Justin’s tutorial uses the OPLS forcefield. To adapt to the CHARMM36m FF, should I simply copy those lines (i.e. constraints = h-bonds, cutoff-scheme, etc.) at the end of his mdp file, so that those parameters will be overwritten?
Thanks for your feed,. My question might be … I searched in many publications still have doubts. I have only protein in two separate chains for Gromacs MD simulation with CHARMM36m. What is the best strategy for tcouple and pcouple? I really appreciate your guide here for. Dylan