Merge branch release-5-1 into release-2016

Change-Id: Id782b78da4b2080fec208d29b9b4afc363f1418c

diff --git a/share/top/oplsaa.ff/aminoacids.rtp b/share/top/oplsaa.ff/aminoacids.rtp
index 07869cb85248ced8548669451473dfe6a92a5a8b..c59c1d6118df12517b237531acac6dd87cf0bee6 100644 (file)
--- a/share/top/oplsaa.ff/aminoacids.rtp
+++ b/share/top/oplsaa.ff/aminoacids.rtp
@@ -670,17 +670,17 @@
      H    opls_241    0.300     1
     CA    opls_224B   0.140     1
     HA    opls_140    0.060     1
-    CB    opls_505   -0.297     2 
+    CB    opls_505   -0.005     2 
    HB1    opls_140    0.060     2 
    HB2    opls_140    0.060     2 
-    CG    opls_508   -0.261     3
-   ND1    opls_503   -0.291     4
-   HD1    opls_504    0.326     4
-   CD2    opls_507    0.504     5
-   HD2    opls_146    0.183     5
-   CE1    opls_506    0.182     6
-   HE1    opls_146    0.098     6
-   NE2    opls_511   -0.564     7
+    CG    opls_508    0.015     3
+   ND1    opls_503   -0.570     4
+   HD1    opls_504    0.420     4
+   CD2    opls_507   -0.015     5
+   HD2    opls_146    0.115     5
+   CE1    opls_506    0.295     6
+   HE1    opls_146    0.115     6
+   NE2    opls_511   -0.490     7
      C    opls_235    0.500     8
      O    opls_236   -0.500     8
  [ bonds ]
@@ -772,17 +772,17 @@
      H    opls_241    0.300     1
     CA    opls_224B   0.140     1
     HA    opls_140    0.060     1
-    CB    opls_505   -0.297     2
+    CB    opls_505   -0.005     2
    HB1    opls_140    0.060    2
    HB2    opls_140    0.060    2
-    CG    opls_507    0.504     3
-   ND1    opls_511   -0.564     3
-   CD2    opls_508   -0.261     4
-   HD2    opls_146    0.183     4 
+    CG    opls_507   -0.015     3
+   ND1    opls_511   -0.490     3
+   CD2    opls_508    0.015     4
+   HD2    opls_146    0.115     4 
    CE1    opls_506    0.182     5
-   HE1    opls_146    0.098     5
-   NE2    opls_503   -0.291     6
-   HE2    opls_504    0.326     6
+   HE1    opls_146    0.115     5
+   NE2    opls_503   -0.570     6
+   HE2    opls_504    0.420     6
      C    opls_235    0.500     7
      O    opls_236   -0.500     7
  [ bonds ]

diff --git a/src/gromacs/mdlib/md_support.cpp b/src/gromacs/mdlib/md_support.cpp
index 27fd4bbf80b6db820e0ee6a4037ef70ae16ef933..4ad4c7732b722e5dd0a4f687aaec1b603a9ca050 100644 (file)
--- a/src/gromacs/mdlib/md_support.cpp
+++ b/src/gromacs/mdlib/md_support.cpp
@@ -487,9 +487,10 @@ void set_current_lambdas(gmx_int64_t step, t_lambda *fepvals, gmx_bool bRerunMD,
         }
         else
         {
-            if (state->fep_state > 0)
+            /* if < 0, fep_state was never defined, and we should not set lambda from the state */
+            if (state_global->fep_state > -1)
             {
-                state_global->fep_state = state->fep_state; /* state->fep is the one updated by bExpanded */
+                state_global->fep_state = state->fep_state; /* state->fep_state is the one updated by bExpanded */
                 for (i = 0; i < efptNR; i++)
                 {
                     state_global->lambda[i] = fepvals->all_lambda[i][state_global->fep_state];