DISANG and LISTOUT are not part of the &wt section, the go at the end of
the file. If there is a problem with dist.RST, it can probably be best
diagnosed by also using LISTIN=POUT.
Regards,
Brian
On Tue, Apr 8, 2014 at 9:03 AM, Asaminew Haile <ashaethio.gmail.com> wrote:
>
> On Apr 8, 2014, at 8:57 AM, Urszula Uciechowska <
> urszula.uciechowska.biotech.ug.edu.pl> wrote:
>
> > Dear AMBER users,
> > I'm trying to do some MD with sander.MPI and distance restraints
> (nmropt=1)
> > in AMBER 11.
> > No matter how I write the restraints I always get the same message:
> >
> > Flags:
> > getting new box info from bottom of inpcrd
> > | INFO: Old style inpcrd file read
> >
> > | peek_ewald_inpcrd: Box info found
> > |Largest sphere to fit in unit cell has radius = 42.653
> >
> >
> > My input file:
> > Heating
> > &cntrl
> > imin = 0,
> > irest = 0,
> > ntx = 1,
> > cut = 9,
> > ntb = 1,
> > iwrap = 1,
> > nmropt = 1,
> > ntc = 2,
> > ntf = 2,
> > tempi = 0.0,
> > temp0 = 300.0,
> > ntt = 3,
> > gamma_ln = 1.0,
> > nstlim = 125000, dt = 0.002,
> > ntpr = 100, ntwx = 500, ntwr = 1000,
> > &end
> > /
> > &wt TYPE='END'
> > DISANG=dist.RST
> Can you post your dist.RST file?
> > LISTOUT=dist.out
> > /
> > &end
> >
> > please guide me!
> >
> > thanks.
> > Urszula
> >
> >
> >
> > -----------------------------------------
> > Ta wiadomość została wysłana z serwera Uniwersytetu Gdańskiego
> > http://www.ug.edu.pl/
> >
> >
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
>
> _______________________________________________
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> http://lists.ambermd.org/mailman/listinfo/amber
>
--
================================ Current Address =======================
Brian Radak : BioMaPS
Institute for Quantitative Biology
PhD candidate - York Research Group : Rutgers, The State
University of New Jersey
University of Minnesota - Twin Cities : Center for Integrative
Proteomics Room 308
Graduate Program in Chemical Physics : 174 Frelinghuysen Road,
Department of Chemistry : Piscataway, NJ
08854-8066
radak004.umn.edu :
radakb.biomaps.rutgers.edu
====================================================================
Sorry for the multiple e-mail addresses, just use the institute appropriate
address.
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Received on Tue Apr 08 2014 - 07:00:02 PDT
