[AMBER] restraint and NMR

From: Elisa Frezza <elisa.frezza.gmail.com>
Date: Thu, 11 Oct 2012 13:38:59 +0200

Dear All,

I am new in AMBER12, I would like to change this input file and to use the
new one for umbrella sampling calculations in AMBER12 using gpus.

Thank you in advance

Elisa

run: MD
 &cntrl
 imin = 0, irest = 0 , ntx = 1,
 nstlim = 2500000, dt = 0.002,
 ntc = 2 , ntf = 2,
 ntt = 3, gamma_ln = 2.0,
 tempi = 298.0, temp0 =298.0,
 ntb = 1 ,
 ntpr = 250 , ntwx = 250, ntwr = 500 ,
 cut = 9,
 ig = -1
 ioutfm = 1,
 nmropt=1,
 ntr=1
 /
 &ewald
 nfft1 = 90,
 nfft2 = 90,
 nfft3 = 90,
 /
 &wt type='DUMPFREQ', istep1=1, /
 &wt type='END' /
DISANG=dist_chi.RST
DUMPAVE=restraint.log
LISTIN=POUT
LISTOUT=POUT
&end
Keep DNA fixed with weak restraints
0.05
RES 1 48
END
END

-- 
Elisa Frezza
Ph.D. Student in Materials Science and Engineering
Dipartimento di Scienze Chimiche
UniversitÓ 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 Thu Oct 11 2012 - 05:00:04 PDT
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