[gmx-users] GPU version does not support improper dihedrals?

chris.neale at utoronto.ca chris.neale at utoronto.ca
Fri Aug 6 21:49:49 CEST 2010

This surprised me since most of the systems that I am interested in  
have improper dihedrals. Is it possible that I did something wrong here?

### Error message from mdrun-gpu:

Program mdrun-gpu, VERSION 4.0.99-dev-20100315
Source code file:  
/project/pomes/cneale/GPC/exe/intel/GPUgromacs/gromacs-4.5-beta2/src/kernel/openmm_wrapper.cpp, line:  

Fatal error:
OpenMM does not support (some) of the provided interaction type(s)  
(Improper Dih.)
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

More information about the gromacs.org_gmx-users mailing list