Updated QMMM_MQAE benchmark

cp2k · Jun 20, 2020 · 2b3cdbe · 2b3cdbe
1 parent 3b2c8ec
commit 2b3cdbe
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Showing 4 changed files with 8 additions and 9 deletions.
diff --git a/benchmarks/QMMM_MQAE/mqae-cp2k.inp → benchmarks/QMMM_MQAE/MQAE.inp b/benchmarks/QMMM_MQAE/mqae-cp2k.inp → 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 → benchmarks/QMMM_MQAE/MQAE.pdb b/benchmarks/QMMM_MQAE/mqae.pdb → benchmarks/QMMM_MQAE/MQAE.pdb
diff --git a/benchmarks/QMMM_MQAE/mqae.prmtop → benchmarks/QMMM_MQAE/MQAE.prmtop b/benchmarks/QMMM_MQAE/mqae.prmtop → benchmarks/QMMM_MQAE/MQAE.prmtop
diff --git 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