-
- Downloads
There was an error fetching the commit references. Please try again later.
Fixed problem in SIMPLE RMSD
It was not doing proper center-of-mass fitting. Now it also implements the case with displace!=align. Corresponding regtest has been fixed, and rt14 has been slightly changed (with new numbers it was not meaningful).
Showing
- regtest/rt0/COLVAR.reference 6 additions, 6 deletionsregtest/rt0/COLVAR.reference
- regtest/rt0/forces.reference 80 additions, 80 deletionsregtest/rt0/forces.reference
- regtest/rt0/plumed.dat 2 additions, 0 deletionsregtest/rt0/plumed.dat
- regtest/rt0/test4.pdb 15 additions, 0 deletionsregtest/rt0/test4.pdb
- regtest/rt14/COLVAR.reference 5 additions, 5 deletionsregtest/rt14/COLVAR.reference
- regtest/rt14/config 1 addition, 1 deletionregtest/rt14/config
- regtest/rt14/forces.reference 550 additions, 0 deletionsregtest/rt14/forces.reference
- regtest/rt14/plumed.dat 1 addition, 1 deletionregtest/rt14/plumed.dat
- src/tools/RMSD.cpp 38 additions, 14 deletionssrc/tools/RMSD.cpp
Loading
Please register or sign in to comment