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Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM
[unres4.git]
/
source
/
unres
/
REMD.F90
diff --git
a/source/unres/REMD.F90
b/source/unres/REMD.F90
index
03147da
..
699631c
100644
(file)
--- a/
source/unres/REMD.F90
+++ b/
source/unres/REMD.F90
@@
-357,9
+357,11
@@
nind=2
endif
do i=nnt+1,nct-1
nind=2
endif
do i=nnt+1,nct-1
+ mnum=molnum(i)
! if (iabs(itype(i,1)).eq.ntyp1) cycle
DM(ind)=2*ip4+mp/2
! if (iabs(itype(i,1)).eq.ntyp1) cycle
DM(ind)=2*ip4+mp/2
- if (iabs(itype(i,1)).eq.10 .or. iabs(itype(i,1)).eq.ntyp1) then
+ if (iabs(itype(i,1)).eq.10 .or. &
+ iabs(itype(i,mnum)).eq.ntyp1_molec(mnum) .or. mnum.eq.5) then
if (iabs(itype(i,1)).eq.10) DM(ind)=DM(ind)+msc(10)
ind=ind+1
else
if (iabs(itype(i,1)).eq.10) DM(ind)=DM(ind)+msc(10)
ind=ind+1
else
@@
-426,8
+428,10
@@
endif
do i=nnt+1,nct-1
! if (iabs(itype(i,1)).eq.ntyp1) cycle
endif
do i=nnt+1,nct-1
! if (iabs(itype(i,1)).eq.ntyp1) cycle
+ mnum=molnum(i)
DM(ind)=2*ip4+mp(1)/2
DM(ind)=2*ip4+mp(1)/2
- if (iabs(itype(i,1)).eq.10 .or. iabs(itype(i,1)).eq.ntyp1) then
+ if (iabs(itype(i,1)).eq.10 .or. &
+ iabs(itype(i,mnum)).eq.ntyp1_molec(mnum) .or. mnum.eq.5) then
if (iabs(itype(i,1)).eq.10) DM(ind)=DM(ind)+msc(10,1)
ind=ind+1
else
if (iabs(itype(i,1)).eq.10) DM(ind)=DM(ind)+msc(10,1)
ind=ind+1
else
@@
-623,11
+627,11
@@
ii = ind+m
mnum=molnum(i)
iti=itype(i,mnum)
ii = ind+m
mnum=molnum(i)
iti=itype(i,mnum)
- if (mnum.eq.5) then
- mscab=0.0
- else
+! if (mnum.eq.5) then
+! mscab=0.0
+! else
mscab=msc(iabs(iti),mnum)
mscab=msc(iabs(iti),mnum)
- endif
+! endif
massvec(ii)=mscab
if (iti.ne.10 .and. iti.ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
massvec(ii)=mscab
if (iti.ne.10 .and. iti.ne.ntyp1_molec(mnum) .and. mnum.ne.5) then