Feature #2307
Implement MiMiC-based QM/MM functionality in GROMACS
Description
Within BioExcel project we are tasked to develop a new QM/MM interface between GROMACS and CPMD. The new interface is done using Multiple-Program Multiple-Data approach. Within this strategy both CPMD and GROMACS are running in parallel independently. GROMACS is used as an MM force provider in this framework. In the beginning of a timestep GROMACS receives the set of coordinates, computes forces and potential energy and sends them to CPMD. CPMD is handling the QM forces as well as the integration and thermostats.
In order to achieve that a number of things has to be done:- Zero charges in the QM region of GROMACS (to avoid double-counting of electrostatics)
- Remove LJ interactions between QM atoms (modification of exclusion lists)
This would require the modification of the GROMACS preprocessor to zero charges and modify intra-molecular exclusion lists.
Moreover, additional changes in core GROMACS are required. First, we need to implement inter-molecular exclusions of non-bonded interactions of QM atoms with QM atoms. Then, additional work is needed to implement the MiMiC protocol (see attached pdf document)
Subtasks
History
#1 Updated by Viacheslav Bolnykh about 2 years ago
#2 Updated by Mark Abraham about 2 years ago
- Target version changed from 2018 to 2019
#3 Updated by Mark Abraham about 1 year ago
- Status changed from New to In Progress
#4 Updated by Mark Abraham about 1 year ago
- Subject changed from Implememnt the QM/MM functionality in GROMACS to Implement MiMiC-based QM/MM functionality in GROMACS
#5 Updated by Mark Abraham about 1 year ago
- Status changed from In Progress to Fix uploaded
#6 Updated by Paul Bauer about 1 year ago
- Status changed from Fix uploaded to Closed