diff --git a/src/haddock/modules/refinement/flexref/cns/flexref.cns b/src/haddock/modules/refinement/flexref/cns/flexref.cns index 1203141f1..f5959d7c9 100644 --- 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