include 'COMMON.CHAIN'
include 'COMMON.INTERACT'
include 'COMMON.SBRIDGE'
- real*4 coord(3,5000)
+ real*4 coord(3,2*maxres)
real*4 prec,time,potE,uconst,t_bath,qfrag(100)
real*8 etot
character*80 arg,seqfile,pdbfile
nres=i
i=0
do while (.not.iblnk(sequenc(i+1)(1:1)))
+c do while (.not.(iblnk(sequenc(i+1)(1:1)) == 0))
i=i+1
enddo
nres=i
nres=i
i=0
do while (.not.iblnk(sequenc(i+1)(1:1)))
+c do while (.not.(iblnk(sequenc(i+1)(1:1)) == 0))
i=i+1
enddo
nres=i
kk = 0
do while(.true.)
call xdrffloat(ixdrf, time, iret)
+ print *,"time",time," iret",iret
if(iret.eq.0) exit
kk = kk + 1
call xdrffloat(ixdrf, potE, iret)
call xdrffloat(ixdrf, uconst, iret)
call xdrffloat(ixdrf, t_bath, iret)
-#ifdef NEWUNRES
- call xdrffloat(ixdrf, uconst_back, iret)
-#endif
+ print *,"potE",potE," uconst",uconst," t_bath",t_bath
+c
+c uconst_back not written in MREMD.F code
+c#ifdef NEWUNRES
+c call xdrffloat(ixdrf, uconst_back, iret)
+c print *,"uconst_back",uconst_back
+c#endif
call xdrfint(ixdrf, nss, iret)
do j=1,nss
call xdrfint(ixdrf, ihpb(j), iret)
call xdrfint(ixdrf, jhpb(j), iret)
enddo
+ print *,"nss",nss
+ print *," ",(ihpb(j),"-",jhpb(j),j=1,nss)
call xdrfint(ixdrf, nfrag, iret)
+ call xdrfint(ixdrf, iset, iret)
do i=1,nfrag
call xdrffloat(ixdrf, qfrag(i), iret)
enddo
+ print *,"nfrag",nfrag,"iset",iset
prec=10000.0
isize=0
+ print *," call xdrf3coord"
call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)
-
+ print *,"isize",isize
c write (*,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath
c write (*,'(i4,$)') nss,(ihpb(j),jhpb(j),j=1,nss)