AMBER Archive (2008)

Subject: AMBER: NMROPT=1 in minimisation

From: Binbin Liu (B.B.Liu_at_leeds.ac.uk)
Date: Sat Jan 05 2008 - 17:38:51 CST

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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