Re: [AMBER] rfree: Error decoding variable 1 3 from:

From: Elisa Frezza <elisa.frezza.gmail.com>
Date: Wed, 11 Apr 2012 14:34:50 +0200

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
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>



-- 
Elisa Frezza
Ph.D. Student in Materials Science and Engineering
Dipartimento di Scienze Chimiche
UniversitÓ 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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Apr 11 2012 - 06:00:05 PDT
Custom Search