Dear Professor Case
Thank you for your answer.
Before to write this input file, I used separately nmropt=1 and ntr=1, and
there was not problems and the group were read in the correct way.
This is my input:
run: MD
&cntrl
imin = 0, irest = 0 , ntx = 1,
nstlim = 2500000, dt = 0.002,
ntc = 2 , ntf = 2,
ntt = 3, gamma_ln = 2.0,
tempi = 298.0, temp0 =298.0,
ntb = 1 ,
ntpr = 250 , ntwx = 250, ntwr = 500 ,
cut = 9,
ig = -1
ioutfm = 1
nmropt=1,
ntr=1
/
&ewald
nfft1 = 90,
nfft2 = 90,
nfft3 = 90,
/
&wt type='DUMPFREQ', istep1=1, /
&wt type='END' /
DISANG=dist_chi.RST
DUMPAVE=restraint.log
LISTIN=POUT
LISTOUT=POUT
&end
Keep DNA fixed with weak restraints
0.05
RES 1 48
END
END
Elisa
2012/4/11 David A Case <case.biomaps.rutgers.edu>
> On Wed, Apr 11, 2012, Elisa Frezza wrote:
> >
> > I have tried without &end but I have still error " rfree: Error decoding
> > variable 1 3 from:"
>
> This thread has become so convoluted that I can't tell any more exactly
> what
> you mean by "without &end". Can you re-post the exact input file you are
> currently using?
>
> > > ----- READING GROUP 2; TITLE:
>
> Note that group 2 seems to have no (or an empty title). This may be a clue
> about what the program is expecting. Don't be afraid to experiment to see
> if
> you can get a good result. Compare your group files carefully to those in
> the
> Users' Manual.
>
> ....dac
>
>
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--
Elisa Frezza
Ph.D. Student in Materials Science and Engineering
Dipartimento di Scienze Chimiche
Università di Padova
via Marzolo, 1
35131 Padova - Italy
Phone: +39 049 827 5149
Skype: elisa.frezza
Emai: elisa.frezza.gmail.com
elisa.frezza.studenti.unipd.it
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Received on Wed Apr 11 2012 - 06:00:05 PDT
