GROMACS development

04/17/2019

06:50 PM GROMACS Revision e03f7387: Move shellfc code to the mdrun module

This code was previously in mdlib and made use of the force
calculation routines. The introduction of the forceschedu...

03/27/2019

02:33 PM GROMACS Revision 7e1a2085: Moving put_atoms_in_box_omp() to pbc.h

This is another patch in the cleaning efforts of sim_util.
It finally removes sim_util.h
The idea is to only have fu...

01:04 PM GROMACS Revision f156f692: Getting rid of use_GPU(nbv) function

Using the useGPU() function build within nonbonded_verlet_t
struct
This is another patch in the cleaning efforts of ...

11:20 AM GROMACS Revision 607219fd: Move stat function declarations to a new stat.h

This is another patch in the cleaning efforts of sim_util.
The idea is to only have functions relevant to the force
...

03/19/2019

05:12 AM GROMACS Revision 493c83de: Move initialize_lambdas(...) to state

This is another patch in the cleaning efforts of sim_util.
The idea is to only have functions relevant to the force
...

03/18/2019

03:20 PM GROMACS Revision e99220bf: Moving do_constraints_first(...) to constr.h

This is another patch in the cleaning efforts of sim_util.
The idea is to only have functions relevant to the force
...

02/26/2019

10:59 AM GROMACS Revision 08a5681c: Moving finish_run(...) to runner.cpp

This is another patch in the cleaning efforts of sim_util.
The idea is to only have functions relevant to the force
...

02/25/2019

07:28 PM GROMACS Revision 01288be2: Moving do_pbc_mtop(...) functions to pbcutils from mdlib

Another patch to clean up some functions within sim_util
to ensure that it contains only those methods relevant to
fo...

02/22/2019

10:11 AM GROMACS Feature #2774: Refactor shell code into its own integrator

We are trying to move force calculation schedules into its own module for a longer term goal of being able to express...

11/12/2018

11:16 AM GROMACS Task #2595: Reusable Utilities for Schedules

Another change might be to declare several static functions within @sim_util.cpp@ as non-static functions that can be...