Hi,
I am trying to restrain some valence angle in a DNA dynamic.
The problem is the restraint are not tooken in account,
at first my restrain where at 2Kcal and i raied them till 100, but still
the angles are not following the restraint file.
i checked in the out file, the restraint are all taken in account.
I am joining here my input and my restraint file,
Restraint File= cont_Na:
#
# 50 Na+ Na+ 20 THY O4 1 5
&rst
ixpk= 0, nxpk= 0, iat= 909, 622, r1= 0.50, r2= 1, r3= 5, r4= 5.50,
rk2=20.0, rk3=20.0, ir6=1, ialtd=0,
&end
#20 THY : (20 DT O3')-(20 DT O5')-Na+ 68.0 82.0
&rst iat = 632, 604, 909,
r1 = 67.50, r2 = 68.00, r3 = 82.00, r4 = 82.50,
rk2 = 100.0, rk3 = 100.0,
&end
#20 THY : (20 DT O5')-(20 DT O3')-Na+ 69.0 83.0
&rst iat = 604, 632, 909,
r1 = 68.50, r2 = 69.0, r3 = 83.00, r4 = 82.50,
rk2 = 100.0, rk3 = 100.0,
&end
MD.in:
200 ps MD production at constant T= 300K & P= 1Atm and coupling = 5.0
&cntrl
imin=0, ntx=7, ntpr=500, ntwr=500, ntwx=500, ntwe=500,
nscm=5000,
ntf=2, ntc=2,
ntb=2, ntp=1, tautp=5.0, taup=5.0,
nstlim=100000, t=0.0, dt=0.002,
cut=9.0,
ntt=1,
irest=1, nmropt=1
&end
&wt type='END', &end
DISANG=cont_Na
LISTOUT=POUT
Thanks for any hints,
Josephine
--
Josephine ABI GHANEM
IBPC, UPR 9080
13, rue P. et M. Curie,
75005 Paris, FRANCE
email: josephine.abighanem.ibpc.fr
tel: 01 58 41 51 67
06 28 07 25 71
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Received on Sun Jun 10 2007 - 06:07:07 PDT
