sPuReMD: fix Coulomb energy calculations for QM/MM mode. Indicate QEq model...
sPuReMD: fix Coulomb energy calculations for QM/MM mode. Indicate QEq model not supported with QM/MM mode. Add Fortran interface for QM/MM mode.
Showing
- configure.ac 11 additions, 1 deletionconfigure.ac
- sPuReMD/src/charges.c 21 additions, 9 deletionssPuReMD/src/charges.c
- sPuReMD/src/init_md.c 1 addition, 1 deletionsPuReMD/src/init_md.c
- sPuReMD/src/nonbonded.c 2 additions, 14 deletionssPuReMD/src/nonbonded.c
- sPuReMD/src/spuremd.c 760 additions, 476 deletionssPuReMD/src/spuremd.c
- sPuReMD/src/spuremd.h 70 additions, 29 deletionssPuReMD/src/spuremd.h
Loading
Please register or sign in to comment