From cfa451a3eb66a31043e1dce4685deb8e98e4a52a Mon Sep 17 00:00:00 2001 From: czarek Date: Thu, 17 Feb 2022 10:01:56 +0100 Subject: [PATCH] cluster_wham --- source/cluster/wham/src-HCD/energy_p_new.F | 4 ++-- source/cluster/wham/src-HCD/read_coords.F | 16 ++++++++-------- 2 files changed, 10 insertions(+), 10 deletions(-) diff --git a/source/cluster/wham/src-HCD/energy_p_new.F b/source/cluster/wham/src-HCD/energy_p_new.F index e969ea3..6286514 100644 --- a/source/cluster/wham/src-HCD/energy_p_new.F +++ b/source/cluster/wham/src-HCD/energy_p_new.F @@ -2439,12 +2439,12 @@ 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)/)') diff --git a/source/cluster/wham/src-HCD/read_coords.F b/source/cluster/wham/src-HCD/read_coords.F index 20abce5..09af6e6 100644 --- a/source/cluster/wham/src-HCD/read_coords.F +++ b/source/cluster/wham/src-HCD/read_coords.F @@ -221,11 +221,11 @@ c call flush(iout) do k=1,nss call xdrfint(ixdrf, idssb(k), iret) call xdrfint(ixdrf, jdssb(k), iret) - ihpb(k)=iss(idssb(k)-nres)+nres - jhpb(k)=iss(jdssb(k)-nres)+nres + ihpb(k)=iss(idssb(k))+nres + jhpb(k)=iss(jdssb(k))+nres #ifdef DEBUG - write (iout,*) "jj",jj+1," dyn_ss:",idssb(k)-nres, - & jdssb(k)-nres,ihpb(k),jhpb(k) + write (iout,*) "jj",jj+1," dyn_ss:",idssb(k), + & jdssb(k),ihpb(k),jhpb(k) #endif enddo else @@ -262,11 +262,11 @@ c write (iout,*) "nss",nss do k=1,nss call xdrfint(ixdrf, idssb(k), iret) call xdrfint(ixdrf, jdssb(k), iret) - ihpb(k)=iss(idssb(k)-nres)+nres - jhpb(k)=iss(jdssb(k)-nres)+nres + ihpb(k)=iss(idssb(k))+nres + jhpb(k)=iss(jdssb(k))+nres #ifdef DEBUG - write (iout,*) "jj",jj+1," dyn_ss:",idssb(k)-nres, - & jdssb(k)-nres,ihpb(k),jhpb(k) + write (iout,*) "jj",jj+1," dyn_ss:",idssb(k), + & jdssb(k),ihpb(k),jhpb(k) #endif enddo else -- 1.7.9.5