Hi All,
I am trying to apply distance constraint between one of my ligand atom and protein atom but it is not working. Here is my script which I am using it. Is it right ?
restraints.RST file
&rst iat=675, 2143,
r1=0.00, r2=2.00, r3=6.00, r4=99.00, rk2=1.0,rk3=1.0,
/
100ps MD relax system (NPT)
&cntrl
imin = 0, irest = 1, ntx = 5,
ntt = 1, tautp = 1.0, tempi = 300.0, temp0 = 300.0,
ntp = 1, taup = 2.0, pres0 = 1.0,
ntb = 2, iwrap=1,
cut = 10, ntr = 0,
ntc = 2, ntf = 2,
nstlim = 50000, dt = 0.002,
ntpr = 1000, ntwx = 1000, ntwr = 1000
nmropt=1, /
&wt type='END' /
DISANG=restraints.RST
&end
Thanks
Sonu
----------------
Sonu Kumar, M.Sc
GlycoImmunology Lab(D015)
German Cancer Research Center(DKFZ),
Heidelberg, Germany
sonu.kumar.dkfz.de
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Received on Mon Jun 04 2012 - 02:00:03 PDT
