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Merge branch 'homology' of mmka.chem.univ.gda.pl:unres into homology
[unres.git]
/
source
/
unres
/
src_MD-M
/
MD_A-MTS.F
diff --git
a/source/unres/src_MD-M/MD_A-MTS.F
b/source/unres/src_MD-M/MD_A-MTS.F
index
84c5a18
..
90c32cf
100644
(file)
--- a/
source/unres/src_MD-M/MD_A-MTS.F
+++ b/
source/unres/src_MD-M/MD_A-MTS.F
@@
-1489,7
+1489,7
@@
c if the friction coefficients do not depend on surface area
stdforcp(i)=stdfp*dsqrt(gamp)
enddo
do i=nnt,nct
stdforcp(i)=stdfp*dsqrt(gamp)
enddo
do i=nnt,nct
- stdforcsc(i)=stdfsc(iabs(itype(i)))
+ if (itype(i).ne.ntyp1) stdforcsc(i)=stdfsc(iabs(itype(i)))
& *dsqrt(gamsc(iabs(itype(i))))
enddo
endif
& *dsqrt(gamsc(iabs(itype(i))))
enddo
endif
@@
-1499,9
+1499,15
@@
c Open the pdb file for snapshotshots
if (ilen(tmpdir).gt.0)
& call copy_to_tmp(pref_orig(:ilen(pref_orig))//"_MD"//
& liczba(:ilen(liczba))//".pdb")
if (ilen(tmpdir).gt.0)
& call copy_to_tmp(pref_orig(:ilen(pref_orig))//"_MD"//
& liczba(:ilen(liczba))//".pdb")
+#if defined(AIX) || defined(PGI)
open(ipdb,
& file=prefix(:ilen(prefix))//"_MD"//liczba(:ilen(liczba))
open(ipdb,
& file=prefix(:ilen(prefix))//"_MD"//liczba(:ilen(liczba))
- & //".pdb")
+ & //".pdb", position='append')
+#else
+ open(ipdb,
+ & file=prefix(:ilen(prefix))//"_MD"//liczba(:ilen(liczba))
+ & //".pdb", access='append')
+#endif
else
#ifdef NOXDR
if (ilen(tmpdir).gt.0 .and. (me.eq.king .or. .not.traj1file))
else
#ifdef NOXDR
if (ilen(tmpdir).gt.0 .and. (me.eq.king .or. .not.traj1file))