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
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 - 06:00:04 PDT
