Fixes to methanol and mixed demos. Issue ID #669

diff --git a/share/tutor/methanol/methanol.itp b/share/tutor/methanol/methanol.itp
index e31e651f8ca0ed85875849321bcd18f2afca9874..61b545b1d3c1a2041c4a962580928ce9599ad399 100644 (file)
--- a/share/tutor/methanol/methanol.itp
+++ b/share/tutor/methanol/methanol.itp
@@ -2,9 +2,9 @@
 
 [ atomtypes ]
 ;   type      mass    charge    ptype       c6            c12
-    OMET    15.999    -0.69     A      2.6169e-3      2.5231e-6
+    OMet    15.999    -0.69     A      2.6169e-3      2.5231e-6
       OW    15.999    -0.82     A      2.6170e-3      2.6330e-6
-    CMET    15.035     0.29     A      8.8758e-3     17.8426e-6
+    CMet    15.035     0.29     A      8.8758e-3     17.8426e-6
        H     1.008     0.4      A      0.0            0.0
       HW     1.008     0.41     A      0.0            0.0
 #endif
@@ -16,12 +16,12 @@ Methanol        2
 [ atoms ]
 ;   nr  type    resnr   residu  atom    cgnr    charge mass
 #ifdef _FF_GROMOS96
-1       CMET     1       MeOH    Me1     1        0.176 15.035   
-2       OMET     1       MeOH    O2      1       -0.574 15.999 
+1       CMet     1       MeOH    Me1     1        0.176 15.035   
+2       OMet     1       MeOH    O2      1       -0.574 15.999 
 3       H        1       MeOH    H3      1        0.398  1.008 
 #else
-1       CMET     1       MeOH    Me1     1        0.29  15.035
-2       OMET     1       MeOH    O2      1       -0.69  15.999
+1       CMet     1       MeOH    Me1     1        0.29  15.035
+2       OMet     1       MeOH    O2      1       -0.69  15.999
 3       H        1       MeOH    H3      1        0.40   1.008
 #endif
 

diff --git a/share/tutor/methanol/topol.top b/share/tutor/methanol/topol.top
index 0bc3685998743a2cc81018f988656e6b9776732e..ec6c5c6a16259bf6ada89471a3bdf1728089a0d7 100644 (file)
--- a/share/tutor/methanol/topol.top
+++ b/share/tutor/methanol/topol.top
@@ -1,4 +1,4 @@
-#include "ffG43a1.itp"
+#include "gromos43a1.ff/forcefield.itp"
 #include "methanol.itp"
 
 [ system ]

diff --git a/share/tutor/mixed/methanol.itp b/share/tutor/mixed/methanol.itp
new file mode 100644 (file)
index 0000000..61b545b
--- /dev/null
+++ b/share/tutor/mixed/methanol.itp
@@ -0,0 +1,36 @@
+#ifndef _FF_GROMOS96
+
+[ atomtypes ]
+;   type      mass    charge    ptype       c6            c12
+    OMet    15.999    -0.69     A      2.6169e-3      2.5231e-6
+      OW    15.999    -0.82     A      2.6170e-3      2.6330e-6
+    CMet    15.035     0.29     A      8.8758e-3     17.8426e-6
+       H     1.008     0.4      A      0.0            0.0
+      HW     1.008     0.41     A      0.0            0.0
+#endif
+
+[ moleculetype ]
+; name  nrexcl
+Methanol        2
+
+[ atoms ]
+;   nr  type    resnr   residu  atom    cgnr    charge mass
+#ifdef _FF_GROMOS96
+1       CMet     1       MeOH    Me1     1        0.176 15.035   
+2       OMet     1       MeOH    O2      1       -0.574 15.999 
+3       H        1       MeOH    H3      1        0.398  1.008 
+#else
+1       CMet     1       MeOH    Me1     1        0.29  15.035
+2       OMet     1       MeOH    O2      1       -0.69  15.999
+3       H        1       MeOH    H3      1        0.40   1.008
+#endif
+
+[ bonds ]
+;  ai  aj funct           c0           c1
+1       2      1          0.13600     376560.
+2       3      1          0.10000     313800.
+
+[ angles ]
+;  ai    aj    ak       funct   c0      c1
+    1     2     3       1       108.53  397.5
+

diff --git a/share/tutor/mixed/topol.top b/share/tutor/mixed/topol.top
index d5d13f730cc98b3bf338e7daafbf317912c47283..c7db909f56a14d3eb2fad5af87d8e36556ac644e 100644 (file)
--- a/share/tutor/mixed/topol.top
+++ b/share/tutor/mixed/topol.top
@@ -1,4 +1,4 @@
-#include "ffG43a1.itp"
+#include "gromos43a1.ff/forcefield.itp"
 #include "methanol.itp"
 #include "spc.itp"