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
>>
>>
>>
>> -----------------------------------------
>> 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
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
-----------------------------------------
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
Received on Tue Apr 08 2014 - 06:30:04 PDT
