HanatoK
HanatoK
@Tangbbmc You need to run the shell scripts (.sh files) following the Readme.txt to calculate the PMFs, and then select the PMFs in the Post-treatment tab in BFEE2 to estimate...
@Tangbbmc Could you upload 000_eq.mdp?
@Tangbbmc As shown in your `000_eq.mdp`, it seems you have already run the `.sh` file on your local computer with GROMACS 2022.4, and then moved it to somewhere else with...
@Tangbbmc It seems the new version of GROMACS warns the use of Berendsen barostats. To avoid this warning I propose to change the default barostats to `Parrinello-Rahman`. The new code...
@Tangbbmc Your GROMACS build doesn't support Colvars, which is required to perform the necessary PMF calculations. Please refer to https://github.com/Colvars/colvars/#gromacs-colvars-releases for more information.
Thanks! this works for me. Just for your information, I tried similar code by using `boost::mpl` and it works (https://godbolt.org/z/zeGdoa3Te) for both gcc and clang. > Looks like a GCC...
> Do they have MKL available alongside that compiler on Frontera? Yes, but I later found the problem was not due to the eigendecomposition. Simple code as follows without calling...
Example on godbolt: https://godbolt.org/z/b16dT4PGh
The NAMD has merged the changes of using a unified reduction interface to the main branch, so I mark this PR as ready for review. For more information, see https://gitlab.com/tcbgUIUC/namd/-/merge_requests/373...
https://gitlab.com/tcbgUIUC/namd/-/merge_requests/373 has been merged. If this one gets merged then we can update the Colvars bundled in NAMD.