Hi all,
In the manual:
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Restraint/constraint definitions must be entered in the formatted
form shown below, not in a namelist.
Restraints/constraints are read in as pairs of lines:
line A: IAT1,IAT2,IAT3,IAT4,IUMB,IZE,ITOR,RLMDA1,RLMDA
FORMAT (7(I5,1X),2F10.5)
line B: RKEQ1,REQ1,RKEQ2,REQ2,IPER,IPER2
FORMAT (4F10.5,2I5)
As many restraints/constraints may be defined as are desired.
A blank record signals the end of the input. This data must be
entered in the formatted form shown.
It does not support a namelist convention.
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My input:
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# FEP del monomer amb q -1
&cntrl
timlim=999999., ibelly=0, iewald=0,
ntx=7, ntxo=1,
ntb=0, iftres=1,
nrun=41, ntt=1, temp0=298.0,
ntp=0, taup=0.4,
nstlim=10000, init=4, dt=0.002,
ntc=3, ncorc=1, itimth=1,
ntf=3, idiel=1, idsx0=-1, ioleps=0, intprt=1,
cut=1000, scnb=2.0, scee=1.2, dielc=1.0,
ntpr=100, ntwx=10000, ntwv=-1, ntwe=10000, isande=1,
ntr=1,
almda=1.00, almdel=-0.025, isldyn=-3, idifrg=1, nstmeq=5000,
nstmul=5000, idwide=1,
nstpe=5000, nstpa=5000,
iperat=1, iatcmp=1,
&end
Restraints applied
10 11 13 14 0 0 0 1.00000 0.00000
100.00000 0.00000 100.00000 0.00000 0 0
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My error:
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5. REFERENCE ATOM COORDINATES
Restraints applied
GROUP 1 has harmonic restraints 10.00000
ERROR IN EXTRACTING THE VARIABLE NUMBER 2 FROM
100.00000 0.00000 100.00000 0.00000 0 0
IN SUBROUTINE RFREE *** CHECK INPUT
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I have looked also at the misc.f program (line 290) where the message
comes from, but no idea on what is the reason for it?
Format is exactly as specified in the User's Manual.
Thanks a lot for any suggestions,
Jose Ramon
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Jose R. Blas
Molecular Modelling & Bioinformatics e-mail: jramon_at_mmb.pcb.ub.es
IRBB, Parc Cientific de Barcelona phone: + 34 93 403 71 55
C/Josep Samitier 1-5,
08028 Barcelona
Received on Wed Nov 13 2002 - 18:59:43 PST
