all simulations in 7 with 2 slabs

alec-glisman · Mar 6, 2024 · 7bd6f25 · 7bd6f25
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diff --git a/submission/input/7-vacuum-systems/2.0_64CaCl2_104calcite_9nm_crystal_10nm_height.sh b/submission/input/7-vacuum-systems/2.0_64CaCl2_104calcite_9nm_crystal_10nm_height.sh
@@ -42,7 +42,7 @@ export PDB_BULK_ZMIN='4.62' # z-coordinate of bottom of bulk part of crystal in
 export PDB_BULK_ZMAX='5.09' # z-coordinate of top of bulk part of crystal in nm in PDB file
 
 # number of each component
-export N_SLAB='1'       # number of crystal slabs {1, 2}
+export N_SLAB='2'       # number of crystal slabs {1, 2}
 export N_MONOMER='0'    # number of monomers in chain {1, 2, 5, 8, 16, 32}
 export N_CHAIN='0'      # number of chains
 export N_CARBONATE='0'  # number of aqueous carbonate ions

diff --git a/submission/input/7-vacuum-systems/3.0_16AA_104calcite_9nm_crystal_10nm_height.sh b/submission/input/7-vacuum-systems/3.0_16AA_104calcite_9nm_crystal_10nm_height.sh
@@ -42,7 +42,7 @@ export PDB_BULK_ZMIN='4.62' # z-coordinate of bottom of bulk part of crystal in
 export PDB_BULK_ZMAX='5.09' # z-coordinate of top of bulk part of crystal in nm in PDB file
 
 # number of each component
-export N_SLAB='1'      # number of crystal slabs {1, 2}
+export N_SLAB='2'      # number of crystal slabs {1, 2}
 export N_MONOMER='1'   # number of monomers in chain {1, 2, 5, 8, 16, 32}
 export N_CHAIN='16'    # number of chains
 export N_CARBONATE='0' # number of aqueous carbonate ions

diff --git a/submission/input/7-vacuum-systems/4.0_16paa_0Ca_9nmcrystal.sh b/submission/input/7-vacuum-systems/4.0_16paa_0Ca_9nmcrystal.sh
@@ -42,7 +42,7 @@ export PDB_BULK_ZMIN='4.62' # z-coordinate of bottom of bulk part of crystal in
 export PDB_BULK_ZMAX='5.09' # z-coordinate of top of bulk part of crystal in nm in PDB file
 
 # number of each component
-export N_SLAB='1'      # number of crystal slabs {1, 2}
+export N_SLAB='2'      # number of crystal slabs {1, 2}
 export N_MONOMER='16'  # number of monomers in chain {1, 2, 5, 8, 16, 32}
 export N_CHAIN='1'     # number of chains
 export N_CARBONATE='0' # number of aqueous carbonate ions