| commit | 7583e455a592e51679cd0b22cc5684d9fcc359bc | |
| author | Berk Hess <hess@kth.se> | |
| Thu, 13 Aug 2020 13:13:10 +0000 (13 15:13 +0200) | ||
| committer | Berk Hess <hess@kth.se> | |
| Thu, 13 Aug 2020 13:15:27 +0000 (13 15:15 +0200) | ||
| tree | 142b61fb71798e928c5ecfba9bf58dc3cd61693c | treesnapshot (tar.gz zip) |
| parent | 53abef69f06fb3c026e79125547152c1fa8d99dc | commitdiff |
Add new FEP perturbation check functions
Added functions to check whether the system has perturbed masses
and perturbed constraints. Simplified the perturbed atoms check.
Added functions to check whether the system has perturbed masses
and perturbed constraints. Simplified the perturbed atoms check.
| src/gromacs/nbnxm/nbnxm_setup.cpp | diffblobblamehistory | |
| src/gromacs/topology/mtop_util.cpp | diffblobblamehistory | |
| src/gromacs/topology/mtop_util.h | diffblobblamehistory |