From: czarek Date: Thu, 17 Feb 2022 09:04:24 +0000 (+0100) Subject: wham X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=f1bb6ae8b2bf72b19b8a537cdadfb5e5033e29fe;p=unres.git wham --- diff --git a/source/wham/src-HCD/cxread.F b/source/wham/src-HCD/cxread.F index 2cfb938..3f6c70b 100644 --- a/source/wham/src-HCD/cxread.F +++ b/source/wham/src-HCD/cxread.F @@ -69,8 +69,6 @@ c call flush(iout) if (dyn_ss) then call xdrfint(ixdrf, idssb(j), iret) call xdrfint(ixdrf, jdssb(j), iret) - idssb(j)=idssb(j)-nres - jdssb(j)=jdssb(j)-nres else call xdrfint_(ixdrf, ihpb(j), iret) call xdrfint_(ixdrf, jhpb(j), iret) diff --git a/source/wham/src-HCD/enecalc1.F b/source/wham/src-HCD/enecalc1.F index 2edf349..b369fbd 100644 --- a/source/wham/src-HCD/enecalc1.F +++ b/source/wham/src-HCD/enecalc1.F @@ -727,8 +727,8 @@ c call flush(iout) call xdrfint_(ixdrf, nss, iret) do j=1,nss if (dyn_ss) then - call xdrfint(ixdrf, idssb(j)+nres, iret) - call xdrfint(ixdrf, jdssb(j)+nres, iret) + call xdrfint(ixdrf, idssb(j), iret) + call xdrfint(ixdrf, jdssb(j), iret) else call xdrfint_(ixdrf, ihpb(j), iret) call xdrfint_(ixdrf, jhpb(j), iret) diff --git a/source/wham/src-HCD/energy_p_new.F b/source/wham/src-HCD/energy_p_new.F index 3a83918..6e1c491 100644 --- a/source/wham/src-HCD/energy_p_new.F +++ b/source/wham/src-HCD/energy_p_new.F @@ -2459,12 +2459,12 @@ C fac_shield(j)=0.6 el1=el1*fac_shield(i)**2*fac_shield(j)**2 el2=el2*fac_shield(i)**2*fac_shield(j)**2 eesij=(el1+el2) - ees=ees+eesij*faclipij2 + ees=ees+eesij*sss*faclipij2 else fac_shield(i)=1.0 fac_shield(j)=1.0 eesij=(el1+el2) - ees=ees+eesij*faclipij2 + ees=ees+eesij*sss*faclipij2 endif evdw1=evdw1+evdwij*sss*faclipij2 cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')