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[unres.git]
/
source
/
unres
/
src_MD-M
/
energy_p_new_barrier.F
diff --git
a/source/unres/src_MD-M/energy_p_new_barrier.F
b/source/unres/src_MD-M/energy_p_new_barrier.F
index
e3a17dd
..
3703b07
100644
(file)
--- a/
source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/
source/unres/src_MD-M/energy_p_new_barrier.F
@@
-3692,13
+3692,13
@@
c if ((zmedi.gt.((0.5d0)*boxzsize)).or.
c & (zmedi.lt.((-0.5d0)*boxzsize))) then
c go to 196
c endif
c & (zmedi.lt.((-0.5d0)*boxzsize))) then
c go to 196
c endif
- xmedi=mod(xmedi,boxxsize)
+ xmedi=dmod(xmedi,boxxsize)
if (xmedi.lt.0) xmedi=xmedi+boxxsize
if (xmedi.lt.0) xmedi=xmedi+boxxsize
- ymedi=mod(ymedi,boxysize)
+ ymedi=dmod(ymedi,boxysize)
if (ymedi.lt.0) ymedi=ymedi+boxysize
if (ymedi.lt.0) ymedi=ymedi+boxysize
- zmedi=mod(zmedi,boxzsize)
+ zmedi=dmod(zmedi,boxzsize)
if (zmedi.lt.0) zmedi=zmedi+boxzsize
if (zmedi.lt.0) zmedi=zmedi+boxzsize
- zmedi2=mod(zmedi,boxzsize)
+ zmedi2=dmod(zmedi,boxzsize)
if (zmedi2.lt.0) zmedi2=zmedi2+boxzsize
if ((zmedi2.gt.bordlipbot)
&.and.(zmedi2.lt.bordliptop)) then
if (zmedi2.lt.0) zmedi2=zmedi2+boxzsize
if ((zmedi2.gt.bordlipbot)
&.and.(zmedi2.lt.bordliptop)) then
@@
-3757,11
+3757,11
@@
c & .or. itype(i-1).eq.ntyp1
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
- xmedi=mod(xmedi,boxxsize)
+ xmedi=dmod(xmedi,boxxsize)
if (xmedi.lt.0) xmedi=xmedi+boxxsize
if (xmedi.lt.0) xmedi=xmedi+boxxsize
- ymedi=mod(ymedi,boxysize)
+ ymedi=dmod(ymedi,boxysize)
if (ymedi.lt.0) ymedi=ymedi+boxysize
if (ymedi.lt.0) ymedi=ymedi+boxysize
- zmedi=mod(zmedi,boxzsize)
+ zmedi=dmod(zmedi,boxzsize)
if (zmedi.lt.0) zmedi=zmedi+boxzsize
if ((zmedi.gt.bordlipbot)
&.and.(zmedi.lt.bordliptop)) then
if (zmedi.lt.0) zmedi=zmedi+boxzsize
if ((zmedi.gt.bordlipbot)
&.and.(zmedi.lt.bordliptop)) then
@@
-3965,6
+3965,7
@@
C lipbufthick is thickenes of lipid buffore
enddo
enddo
if (isubchap.eq.1) then
enddo
enddo
if (isubchap.eq.1) then
+C print *,i,j
xj=xj_temp-xmedi
yj=yj_temp-ymedi
zj=zj_temp-zmedi
xj=xj_temp-xmedi
yj=yj_temp-ymedi
zj=zj_temp-zmedi
@@
-4173,10
+4174,14
@@
C print *,"bafter", gelc_long(1,i), gelc_long(1,j)
C Lipidic part for lipscale
gelc_long(3,j)=gelc_long(3,j)+
& ssgradlipj*eesij/2.0d0*lipscale**2
C Lipidic part for lipscale
gelc_long(3,j)=gelc_long(3,j)+
& ssgradlipj*eesij/2.0d0*lipscale**2
-
+C if ((ssgradlipj*eesij/2.0d0*lipscale**2).ne.0.0 )
+C & write(iout,*) "WTF",j
gelc_long(3,i)=gelc_long(3,i)+
& ssgradlipi*eesij/2.0d0*lipscale**2
gelc_long(3,i)=gelc_long(3,i)+
& ssgradlipi*eesij/2.0d0*lipscale**2
+C if ((ssgradlipi*eesij/2.0d0*lipscale**2).ne.0.0 )
+C & write(iout,*) "WTF",i
+
*
* Loop over residues i+1 thru j-1.
*
*
* Loop over residues i+1 thru j-1.
*