Hi,
It seems the error was caused by open system call (opnmrg.f).
A quick try is to specify the full path of your RST file in the
input. If it still fails, it could be something else.
On Thu, 1 Aug 2002, Layi Adekoya wrote:
> Hello,
> I am trying to minimize a complex with the distance restraint but I'm
> getting an error : can anyone help me
>
>
>
> Here is the input fie for min
>
>
> # Minimizing mod
> &cntrl
> nrun = 0, imin = 1, ibelly = 0,
> cut = 15.0, scnb = 2, scee = 1.2,
> idiel = 0, dielc = 4,
> maxcyc = 8000, ncyc = 500, ntmin = 1, dx0 = 0.01,
> dxm = 0.5,
> dele = 0.0, drms = 0.02,
> nmropt =1,
> ntc = 2,
> ntnb = 1,
> &end
>
> &wt type='END' &end
> LISTOUT=POUT
> DISANG=RST.f
>
> I'm getting an error :
> error opening 'old' file from subroutine OPNMRG. flie=RST.f
>
> RST.f is my file that contains the specifications on contraints.
>
>
> &rst iat=-1,-1,1,1,
> atnam(1)='DUMM',atnam(2)='DUMM',
> nstep1=1,nstep2=100000,
> iresid=1,irstyp=0,ifvari=1,ninc=0,imult=0,ir6=0,ifntyp=0,
> r1= 0.00, r2= 2.10, r3=2.5, r4= 99.00,
> rk2= 50.0, rk3=50.0,
> igr1=301,0,
> grnam1(1)='O1',
> igr2=299,0,
> grnam2(1)='ZN',
> &end
>
> &rst iat=-1,-1,1,1
> atnam(1)='DUMM',atnam(2)='DUMM',
> nstep1=1,nstep2=100000,
> iresid=1,irstyp=0,ifvari=1,ninc=0,imult=0,ir6=0,ifntyp=0,
> r1= 0.00, r2= 2.10, r3=2.5, r4= 99.00,
> rk2= 50.0, rk3=50.0,
> igr1=301,0,
> grnam1(1)='O4',
> igr2=299,0,
> grnam2(1)='ZN',
> &end
>
>
--
Guanglei Cui
Dept. of Chemistry
SUNY at Stony Brook
Stony Brook, NY 11790
Received on Thu Aug 01 2002 - 08:44:25 PDT
