My dist.RST file:
&rst iat=3457,4153
r1=0,r2=13.8,r3=13.8,r4=100.0,rk2=10.0,rk3=10.0, /
&end
/Urszula
>
>> 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
>>>
>>>
>>>
>>> -----------------------------------------
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>>> http://www.ug.edu.pl/
>>>
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>>
>>
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>
>
> -----------------------------------------
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> http://www.ug.edu.pl/
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http://www.ug.edu.pl/
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Received on Tue Apr 08 2014 - 07:00:02 PDT
