updated default mdps

carlocamilloni · Dec 10, 2024 · 2cada7c · 2cada7c
1 parent a5afe4b
commit 2cada7c
Show file tree

Hide file tree

Showing 2 changed files with 6 additions and 6 deletions.
diff --git a/mdps/ff_em.mdp b/mdps/ff_em.mdp
@@ -75,15 +75,15 @@ periodic-molecules       = no
 ; a value of -1 means: use rlist
 verlet-buffer-tolerance  = -1 
 ; nblist cut-off        
-rlist                    = 1.40
+rlist                    = 1.38
 ; long-range cut-off for switched potentials
 
 ; OPTIONS FOR ELECTROSTATICS AND VDW
 ; Method for doing electrostatics
 coulombtype              = Cut-off
 coulomb-modifier         = Potential-shift-Verlet
 rcoulomb-switch          = 0
-rcoulomb                 = 1.35
+rcoulomb                 = 1.25
 ; Relative dielectric constant for the medium and the reaction field
 epsilon-r                = 1
 epsilon-rf               = 0
@@ -92,7 +92,7 @@ vdw-type                 = Cut-off
 vdw-modifier             = Potential-shift-Verlet
 ; cut-off lengths       
 rvdw-switch              = 0
-rvdw                     = 1.35
+rvdw                     = 1.25
 ; Apply long range dispersion corrections for Energy and Pressure
 DispCorr                 = No
 ; Extension of the potential lookup tables beyond the cut-off

diff --git a/mdps/ff_rc.mdp b/mdps/ff_rc.mdp
@@ -60,15 +60,15 @@ periodic-molecules       = no
 ; a value of -1 means: use rlist
 verlet-buffer-tolerance  = -1 
 ; nblist cut-off        
-rlist                    = 1.4 
+rlist                    = 1.38
 ; long-range cut-off for switched potentials
 
 ; OPTIONS FOR ELECTROSTATICS AND VDW
 ; Method for doing electrostatics
 coulombtype              = Cut-off
 coulomb-modifier         = Potential-shift-Verlet
 rcoulomb-switch          = 0
-rcoulomb                 = 1.3
+rcoulomb                 = 1.25
 ; Relative dielectric constant for the medium and the reaction field
 epsilon-r                = 1
 epsilon-rf               = 0
@@ -77,7 +77,7 @@ vdw-type                 = Cut-off
 vdw-modifier             = Potential-shift-Verlet
 ; cut-off lengths       
 rvdw-switch              = 0
-rvdw                     = 1.3 
+rvdw                     = 1.25
 ; Apply long range dispersion corrections for Energy and Pressure
 DispCorr                 = No
 ; Extension of the potential lookup tables beyond the cut-off