Merge pull request #1020 from haddocking/tadfactor

Automatically reduce the tadfactor to 4 when fully flexible segments are defined
haddocking · Sep 13, 2024 · 90af6a5 · 90af6a5
2 parents 844c7ca + 9d3abad
commit 90af6a5
Showing 1 changed file with 8 additions and 1 deletion.
diff --git a/src/haddock/modules/refinement/flexref/cns/flexref.cns b/src/haddock/modules/refinement/flexref/cns/flexref.cns
@@ -366,6 +366,10 @@ if ($failure eq false) then
 
     {* Stage 1 ======================================= rigid body high temperature search*}
 
+    if ($nfle > 0) then
+        ! reduce timestep in case of fully flexible segments
+        evaluate ($SaProtocol.tadfactor = min(4,$SaProtocol.tadfactor))
+    end if
     if ($SaProtocol.initiosteps > 0) then
         inline @MODULE:flex_segment.cns
         @MODULE:torsiontop.cns
@@ -381,7 +385,10 @@ if ($failure eq false) then
             @MODULE:torsiontop.cns
             eval ($torsiondone = true)
         end if
-        evaluate ($SaProtocol.tadfactor = 4)
+        if ($nfle > 0) then
+            ! reduce timestep in case of fully flexible segments
+            evaluate ($SaProtocol.tadfactor = min(4,$SaProtocol.tadfactor))
+        end if
         @MODULE:sa_ltad_cool1.cns
     end if