[gmx-users] Some out of date GROMPP warnings

Hi all, I've noticed a couple of warnings from GROMPP that I think might be out of date. 1. When attempting to energy minimize with L-BFGS, VDW cutoffs and the force-switch modifier, GROMPP warns that "For efficient BFGS minimization, use switch/shift/pme instead of cut-off." However,

[gmx-users] MDP define in GROMACS 2018

Hi all, I am excited to try out the new PME code in GROMACS 2018! It seems that preprocessor variables can no longer be given values in the MDP as of GROMACS 2018? So in 2016 I could do define = -DPOSRES -DPOSRESFC=500.0 and then in the posres ITP: #ifndef POSRESFC #define POSRESFC 1000.0