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/
>
>
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Received on Tue Apr 08 2014 - 06:30:03 PDT
