diff --git a/benchmarks/QMMM_MQAE/mqae-cp2k.inp b/benchmarks/QMMM_MQAE/MQAE.inp similarity index 96% rename from benchmarks/QMMM_MQAE/mqae-cp2k.inp rename to benchmarks/QMMM_MQAE/MQAE.inp index ef70a439d0..809aeee8ca 100644 --- a/benchmarks/QMMM_MQAE/mqae-cp2k.inp +++ b/benchmarks/QMMM_MQAE/MQAE.inp @@ -65,7 +65,7 @@ &MM &FORCEFIELD PARMTYPE AMBER - PARM_FILE_NAME mqae.prmtop + PARM_FILE_NAME MQAE.prmtop EI_SCALE14 1.0 VDW_SCALE14 1.0 &SPLINE @@ -91,9 +91,9 @@ &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 mqae.prmtop + CONN_FILE_NAME MQAE.prmtop COORD_FILE_FORMAT PDB - COORD_FILE_NAME mqae.pdb + COORD_FILE_NAME MQAE.pdb &END TOPOLOGY &KIND H ELEMENT H diff --git a/benchmarks/QMMM_MQAE/mqae.pdb b/benchmarks/QMMM_MQAE/MQAE.pdb similarity index 100% rename from benchmarks/QMMM_MQAE/mqae.pdb rename to benchmarks/QMMM_MQAE/MQAE.pdb diff --git a/benchmarks/QMMM_MQAE/mqae.prmtop b/benchmarks/QMMM_MQAE/MQAE.prmtop similarity index 100% rename from benchmarks/QMMM_MQAE/mqae.prmtop rename to benchmarks/QMMM_MQAE/MQAE.prmtop diff --git a/benchmarks/QMMM_MQAE/README.md b/benchmarks/QMMM_MQAE/README.md index 650592247b..0e183c159f 100644 --- a/benchmarks/QMMM_MQAE/README.md +++ b/benchmarks/QMMM_MQAE/README.md @@ -1,9 +1,8 @@ -# QMMM_MQAE +# QM/MM - MQAE ## Description - -This benchmark performs of a short QM/MM MD simulation of 5 steps. +This benchmark performs a short QM/MM MD simulation of 5 steps. The MQAE system is a solute-solvent system consisting of a N-(6-methoxyquinolyl) acetoethyl ester in solution. All 34 atoms of the ester are treated with QM whereas the remaining water atoms are treated with MM. The parameters for the organic molecule @@ -16,12 +15,12 @@ Potential (GEEP) method, and the bonds between theQM and MM atoms are treated ## Files description -``mqae-cp2k.inp`` - The CP2K input file. +``MQAE.inp`` - CP2K input file. -``mqae.prmtop`` - Amber forcefield for MM atoms. The Amber14 forcefield and +``MQAE.prmtop`` - Amber forcefield for MM atoms. The Amber14 forcefield and the SPCE water model are used. -``mqae.pdb`` - Atomic input coordinates. +``MQAE.pdb`` - Atomic input coordinates. ## Results