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
Received on Thu Aug 01 2002 - 08:24:50 PDT
