Dear all,
I am using AMBER 11 with PME and GPU.
I simulated a pair of DNA in an octahedral box.
The input file that I use is the following
run: step 1 MD
&cntrl
imin = 0,
irest = 0 ,
ntx = 1,
nstlim = 5000, dt = 0.002,
ntc = 2 , ntf = 2,
ntt = 3, gamma_ln = 2.0,
ntp=1, taup=1,
pres0=1,
tempi = 100.0, temp0 =100.0,
ntb = 2 ,
ntpr = 250 , ntwx = 250, ntwr = 500 ,
cut = 9,
ioutfm = 1
ntr=1
/
&end
Keep DNA fixed with weak restraints
1000.0
RES 1 136
END
END
and I occur this error. I tried to change the value of the cutoff, but I
have still this error.
| ERROR: max pairlist cutoff must be less than unit cell max sphere
radius!
Thank you in advance
Elisa
--
Elisa Frezza
Ph.D. Student in Materials Science and Engineering
Dipartimento di Scienze Chimiche
Università di Padova
via Marzolo, 1
35131 Padova - Italy
Phone: +39 049 827 5149
Skype: elisa.frezza
Emai: elisa.frezza.gmail.com
elisa.frezza.studenti.unipd.it
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Received on Fri Jun 22 2012 - 04:00:02 PDT
