changed default epsilon-rf value to 0

The default for epsilon-rf used to be 1, now it has been changed to infinity.
Infinity is a sensible value and gives 0 potential and force at the cut-off.

Change-Id: I3884085b687002edff4b4b96f21851e182268a55

diff --git a/share/html/online/mdp_opt.html b/share/html/online/mdp_opt.html
index 8bb822db7d636f7046a94dd2efd6fe0269af9107..3f40b3d9e27ffce9a1bf72621ade5450cc64b7d4 100644 (file)
--- a/share/html/online/mdp_opt.html
+++ b/share/html/online/mdp_opt.html
@@ -627,7 +627,7 @@ i.e. both to the user supplied function and the PME Mesh correction part.</dd>
 <dd>The relative <!--Idx-->dielectric constant<!--EIdx-->.
 A value of 0 means infinity.</dd>
 
-<dt><b>epsilon-rf: (1)</b></dt>
+<dt><b>epsilon-rf: (0)</b></dt>
 <dd>The relative dielectric constant of the reaction field.
 This is only used with reaction-field electrostatics.
 A value of 0 means infinity.</dd>

diff --git a/src/kernel/readir.c b/src/kernel/readir.c
index f961cff20cee077e8641c5b894b22e23481e7445..cd46570f7ff8b02199486e5b92d0cccbbc7bf5e4 100644 (file)
--- a/src/kernel/readir.c
+++ b/src/kernel/readir.c
@@ -926,7 +926,7 @@ void get_ir(const char *mdparin,const char *mdparout,
   RTYPE ("rcoulomb",   ir->rcoulomb,   1.0);
   CTYPE ("Relative dielectric constant for the medium and the reaction field");
   RTYPE ("epsilon-r",   ir->epsilon_r,  1.0);
-  RTYPE ("epsilon-rf",  ir->epsilon_rf, 1.0);
+  RTYPE ("epsilon-rf",  ir->epsilon_rf, 0.0);
   CTYPE ("Method for doing Van der Waals");
   EETYPE("vdw-type",   ir->vdwtype,    evdw_names);
   CTYPE ("cut-off lengths");