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[unres.git]
/
source
/
unres
/
src-HCD-5D
/
ssMD.F
diff --git
a/source/unres/src-HCD-5D/ssMD.F
b/source/unres/src-HCD-5D/ssMD.F
index
26807a0
..
67e9f10
100644
(file)
--- a/
source/unres/src-HCD-5D/ssMD.F
+++ b/
source/unres/src-HCD-5D/ssMD.F
@@
-100,6
+100,7
@@
C-----------------------------------------------------------------------------
include 'COMMON.IOUNITS'
include 'COMMON.CALC'
include 'COMMON.NAMES'
include 'COMMON.IOUNITS'
include 'COMMON.CALC'
include 'COMMON.NAMES'
+ include 'COMMON.SPLITELE'
#ifndef CLUST
#ifndef WHAM
include 'COMMON.MD'
#ifndef CLUST
#ifndef WHAM
include 'COMMON.MD'
@@
-153,6
+154,8
@@
c-------END TESTING CODE
j=resj
ici=icys(i)
icj=icys(j)
j=resj
ici=icys(i)
icj=icys(j)
+c write (iout,*) "dyn_ssbond",resi,resj,ici,icj
+c call flush(iout)
if (ici.eq.0 .or. icj.eq.0) then
#ifdef MPI
write (*,'(a,i5,2a,a3,i5,5h and ,a3,i5)')
if (ici.eq.0 .or. icj.eq.0) then
#ifdef MPI
write (*,'(a,i5,2a,a3,i5,5h and ,a3,i5)')
@@
-177,6
+180,8
@@
c-------END TESTING CODE
yi=c(2,nres+i)
zi=c(3,nres+i)
call to_box(xi,yi,zi)
yi=c(2,nres+i)
zi=c(3,nres+i)
call to_box(xi,yi,zi)
+c write (iout,*) "After to_box i",xi,yi,zi
+c call flush(iout)
C define scaling factor for lipids
C if (positi.le.0) positi=positi+boxzsize
C define scaling factor for lipids
C if (positi.le.0) positi=positi+boxzsize
@@
-184,12
+189,18
@@
C print *,i
C first for peptide groups
c for each residue check if it is in lipid or lipid water border area
call lipid_layer(xi,yi,zi,sslipi,ssgradlipi)
C first for peptide groups
c for each residue check if it is in lipid or lipid water border area
call lipid_layer(xi,yi,zi,sslipi,ssgradlipi)
+c write (iout,*) "After lipid_layer"
+c call flush(iout)
itypj=itype(j)
xj=c(1,nres+j)
yj=c(2,nres+j)
zj=c(3,nres+j)
call to_box(xj,yj,zj)
itypj=itype(j)
xj=c(1,nres+j)
yj=c(2,nres+j)
zj=c(3,nres+j)
call to_box(xj,yj,zj)
+c write (iout,*) "After to_box j",xj,yj,zj
+c call flush(iout)
call lipid_layer(xj,yj,zj,sslipj,ssgradlipj)
call lipid_layer(xj,yj,zj,sslipj,ssgradlipj)
+c write (iout,*) "After lipid_layer"
+c call flush(iout)
aa=aa_lip(itypi,itypj)*(sslipi+sslipj)/2.0d0
& +aa_aq(itypi,itypj)*(2.0d0-sslipi+sslipj)/2.0d0
bb=bb_lip(itypi,itypj)*(sslipi+sslipj)/2.0d0
aa=aa_lip(itypi,itypj)*(sslipi+sslipj)/2.0d0
& +aa_aq(itypi,itypj)*(2.0d0-sslipi+sslipj)/2.0d0
bb=bb_lip(itypi,itypj)*(sslipi+sslipj)/2.0d0
@@
-197,6
+208,8
@@
c for each residue check if it is in lipid or lipid water border area
xj=boxshift(xj-xi,boxxsize)
yj=boxshift(yj-yi,boxysize)
zj=boxshift(zj-zi,boxzsize)
xj=boxshift(xj-xi,boxxsize)
yj=boxshift(yj-yi,boxysize)
zj=boxshift(zj-zi,boxzsize)
+c write (iout,*) "After boxshift"
+c call flush(iout)
dxj=dc_norm(1,nres+j)
dyj=dc_norm(2,nres+j)
dzj=dc_norm(3,nres+j)
dxj=dc_norm(1,nres+j)
dyj=dc_norm(2,nres+j)
dzj=dc_norm(3,nres+j)
@@
-214,8
+227,8
@@
c for each residue check if it is in lipid or lipid water border area
rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
rij=dsqrt(rrij) ! sc_angular needs rij to really be the inverse
rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
rij=dsqrt(rrij) ! sc_angular needs rij to really be the inverse
- sss=sscale((1.0d0/rij)/sigma(itypi,itypj))
- sssgrad=sscagrad((1.0d0/rij)/sigma(itypi,itypj))
+ sss=sscale((1.0d0/rij)/sigma(itypi,itypj),r_cut_int)
+ sssgrad=sscagrad((1.0d0/rij)/sigma(itypi,itypj),r_cut_int)
c The following are set in sc_angular
c erij(1)=xj*rij
c erij(2)=yj*rij
c The following are set in sc_angular
c erij(1)=xj*rij
c erij(2)=yj*rij
@@
-223,7
+236,11
@@
c erij(3)=zj*rij
c om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
c om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
c om12=dxi*dxj+dyi*dyj+dzi*dzj
c om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
c om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
c om12=dxi*dxj+dyi*dyj+dzi*dzj
+c write (iout,*) "Calling sc_angular"
+c call flush(iout)
call sc_angular
call sc_angular
+c write (iout,*) "After sc_angular"
+c call flush(iout)
rij=1.0D0/rij ! Reset this so it makes sense
sig0ij=sigma(itypi,itypj)
rij=1.0D0/rij ! Reset this so it makes sense
sig0ij=sigma(itypi,itypj)
@@
-265,6
+282,8
@@
c-------END TESTING CODE
c-------TESTING CODE
c Stop and plot energy and derivative as a function of distance
c-------TESTING CODE
c Stop and plot energy and derivative as a function of distance
+c write (iout,*) "checkstop",checkstop
+c call flush(iout)
if (checkstop) then
ssm=ssC-0.25D0*ssB*ssB/ssA
ljm=-0.25D0*ljB*bb/aa
if (checkstop) then
ssm=ssC-0.25D0*ssB*ssB/ssA
ljm=-0.25D0*ljB*bb/aa
@@
-447,6
+466,8
@@
c-------END SECOND METHOD, CONTINUOUS SECOND DERIVATIVE
endif
endif
+c write (iout,*) "havebond",havebond
+c call flush(iout)
if (havebond) then
#ifndef CLUST
#ifndef WHAM
if (havebond) then
#ifndef CLUST
#ifndef WHAM
@@
-509,8
+530,8
@@
cgrad enddo
cgrad enddo
do l=1,3
cgrad enddo
do l=1,3
- gvdwc(l,i)=gvdwc(l,i)-gg(l)+gg_lipi(k)
- gvdwc(l,j)=gvdwc(l,j)+gg(l)+gg_lipj(k)
+ gvdwc(l,i)=gvdwc(l,i)-gg(l)+gg_lipi(l)
+ gvdwc(l,j)=gvdwc(l,j)+gg(l)+gg_lipj(l)
enddo
return
enddo
return