X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fenergy_p_new-sep_barrier.F;h=bba2354bc6539149eddf00393512ee29b40d4d18;hp=292bbeea61ec5adeb0b77dbde277b391750bf074;hb=0c5fb524ca994d617a32adfb678302e2f3dcef1e;hpb=ffd0e6dcc64b1ef30773e02b4ef72c1b2455fea5 diff --git a/source/unres/src_MD-M/energy_p_new-sep_barrier.F b/source/unres/src_MD-M/energy_p_new-sep_barrier.F index 292bbee..bba2354 100644 --- a/source/unres/src_MD-M/energy_p_new-sep_barrier.F +++ b/source/unres/src_MD-M/energy_p_new-sep_barrier.F @@ -6,7 +6,7 @@ C if(r.lt.r_cut-rlamb) then C sscale=1.0d0 C else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then C gamm=(r-(r_cut-rlamb))/rlamb - sscale=1.0d0+r*r*(2*r-3.0d0) + sscalelip=1.0d0+r*r*(2*r-3.0d0) C else C sscale=0d0 C endif @@ -20,7 +20,7 @@ C if(r.lt.r_cut-rlamb) then C sscagrad=0.0d0 C else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then C gamm=(r-(r_cut-rlamb))/rlamb - sscagrad=r*(6*r-6.0d0) + sscagradlip=r*(6*r-6.0d0) C else C sscagrad=0.0d0 C endif