Hello there,
I have a problem with distance-restraint minimisation. The input file worked before but not any longer.
Amber9 is used here. Could any one spot the reason?
Cheers.
Input md.in is as:
&cntrl
imin=1,
NCYC=200,
maxcyc=1000000000,
cut=25.0,
igb=1,
gbsa=1,
saltcon=0.0,
ntpr=10,
ntx=1,
ntb=0,
ntr=1,
NMROPT=1,
PENCUT=-0.0001
/
&wt type='END' /
LISTOUT=POUT
DISANG= ../dis-restraint/dist.rst
The direct error is stated as:
At line 175 of file _rgroup.f
Fortran runtime error: Read past ENDFILE record
Something odd in the md.out file is there is the 3rd section is recognised as 5.
.......
--------------------------------------------------------------------------------
2. CONTROL DATA FOR THE RUN
--------------------------------------------------------------------------------
General flags:
imin = 1, nmropt = 1
Nature and format of input:
ntx = 1, irest = 0, ntrx = 1
Nature and format of output:
ntxo = 1, ntpr = 10, ntrx = 1, ntwr = 500
iwrap = 0, ntwx = 0, ntwv = 0, ntwe = 0
ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0
Potential function:
ntf = 1, ntb = 0, igb = 1, nsnb = 25
ipol = 0, gbsa = 1, iesp = 0
dielc = 1.00000, cut = 25.00000, intdiel = 1.00000
saltcon = 0.00000, offset = 0.09000, gbalpha= 1.00000
gbbeta = 0.00000, gbgamma = 0.00000, surften = 0.00500
rdt = 0.00000, rgbmax = 25.00000
alpb = 0
scnb = 2.00000, scee = 1.20000
Frozen or restrained atoms:
ibelly = 0, ntr = 1
Energy minimization:
maxcyc =********, ncyc = 200, ntmin = 1
dx0 = 0.01000, drms = 0.00010
NMR refinement options:
iscale = 0, noeskp = 1, ipnlty = 1, mxsub = 1
scalm = 100.00000, pencut = 0.10000, tausw = 0.10000
LOADING THE CONSTRAINED ATOMS AS GROUPS
5. REFERENCE ATOM COORDINATES
| INFO: Old style inpcrd file read
Binbin
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Received on Sun Jan 06 2008 - 06:07:10 PST
