Welcome to the GitHub Page of my Gromacs fork.
In this repository you can find two of my development branches, namely:
- The branch GAUSSIAN that implements Gaussian charges (instead of point-like ones), as published in J. Chem. Theory Comput., 2014, 10 (12), pp 5513–5519
- The branch virial that implements the local (per-particle) pressure calculation, including PME long range corretions, using the Harasima path. A pre-print about this method will be available as soon as possible
- for both branches, only the cutoff-scheme = group , single-core, single-thread version is implemented
- For the branch virial, only the c-kernels are available, thus one should export GMX_DISABLE_SIMD_KERNELS=1 before launching mdrun
- The interactions which are so far taken into account in the local pressure calculation are Lennard-Jones, Coulomb (short + long range PME contribution) and constraints (shake, lincs). I will implement the bonded interactions (bonds, angles, torsions as soon as possible
- If you are interested in porting or helping me porting this development version to the multithreaded/MPI or verlet-list versions, or to implement the the bonded interactions, don't hesitate to contact me