| commit | 9795725750b49fd304f7897b977bbd97367d59bd | |
| author | tomaskubar <tomas.kubar@kit.edu> | |
| Mon, 18 Sep 2017 16:57:19 +0000 (18 18:57 +0200) | ||
| committer | Berk Hess <hess@kth.se> | |
| Thu, 28 Sep 2017 17:40:31 +0000 (28 19:40 +0200) | ||
| tree | 920496c5be7afa565edfa3ccda78b2ab55abf4b2 | treesnapshot (tar.gz zip) |
| parent | 3a6d0768a9692b35441ac1d7b93f48555b11c751 | commitdiff |
QM/MM: remove optimization and trans. state search
These functionalities used to only work with old versions of Orca,
had very limited use and will possibly not work any longer now.
The possibility of optimization with QM/MM using the Gromacs drivers
(steep, cg, lbfgs) has been already tested,
and it will be added in a follow-up commit.
Transition state search functionality will not be available however.
This is a beginning of an attempt to clean up the QM/MM code.
A version that works with Verlet nblists is already prepared,
and will follow also.
Change-Id: Ice166dad0d4080821f1a20671fe698d549b3ce99
These functionalities used to only work with old versions of Orca,
had very limited use and will possibly not work any longer now.
The possibility of optimization with QM/MM using the Gromacs drivers
(steep, cg, lbfgs) has been already tested,
and it will be added in a follow-up commit.
Transition state search functionality will not be available however.
This is a beginning of an attempt to clean up the QM/MM code.
A version that works with Verlet nblists is already prepared,
and will follow also.
Change-Id: Ice166dad0d4080821f1a20671fe698d549b3ce99
17 files changed: