Giacomo Fiorin
PR #670 is an example of a small fix that should go in a future patch release of GROMACS. We haven't had this need with LAMMPS yet, mostly because the...
This draft PR contains an implementation of the code to reuse the output of certain computations between colvar component (CVC) objects. The scheme aims to provide support a broader set...
See https://github.com/Colvars/colvars/issues/477#issuecomment-1123718106 and following. The original issue #477 was closed, but the proposals discussed after that were never implemented.
See https://gitlab.com/gromacs/gromacs/-/merge_requests/3671#note_1608877137
Loading atom indices from a PDB file is relatively slow. Such a startup can be very tedious when using VMD on a large system, for example. Although one can do...
The different versions of the `run_tests.sh` script have diverged enough to make it difficult to track (and easy to forget) what conditions each version is running. We have now the...
Developer Studio is a commercial compiler that back in the day used to provide informative warning messages. However, it has a few caveats: - Restrictive license forces us to use...
Fixes a bug reported up by @vineetbansal (see https://github.com/Colvars/colvars/pull/570#issuecomment-2200805494) when the `seed` argument is given to fix_colvars . Also fixing the handling of the parameter `tstat`, which has a similar...
Leverages the grid refactoring from #710. Implements #476 