diff --git a/benchmarks/QMMM_CBD_PHY/CBD_PHY.inp b/benchmarks/QMMM_CBD_PHY/CBD_PHY.inp index bccd5bde13..fd2dda242f 100755 --- a/benchmarks/QMMM_CBD_PHY/CBD_PHY.inp +++ b/benchmarks/QMMM_CBD_PHY/CBD_PHY.inp @@ -88,7 +88,7 @@ &FORCEFIELD PARMTYPE AMBER DO_NONBONDED .TRUE. - PARM_FILE_NAME cbd_phy.prmtop + PARM_FILE_NAME CBD_PHY.prmtop EI_SCALE14 1.0 VDW_SCALE14 1.0 &SPLINE @@ -118,9 +118,9 @@ &END CELL &TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules CONN_FILE_FORMAT AMBER - CONN_FILE_NAME cbd_phy.prmtop + CONN_FILE_NAME CBD_PHY.prmtop COORD_FILE_FORMAT PDB - COORD_FILE_NAME cbd_phy.pdb + COORD_FILE_NAME CBD_PHY.pdb &CENTER_COORDINATES CENTER_POINT 9.5 11.7 15.3 &END CENTER_COORDINATES