Hi Priya,
I'm not sure if you can use NMR restraints with harmonic restraints, I have never tried it although I don't see why it wouldn't work. With regards to your input I think the group input has to come last. so your input should probably be:
Stage 1
&cntrl
imin=0, irest=0, ntx=1,
nstlim=100000, dt=0.002,gbsa =1,surften=0.005,
ntc=2, ntf=2,ntr=1,
ntt=3, gamma_ln =5.0,
tempi=0.000, temp0=300.19,
ntpr=500, ntwx=500, ntwr = 500,
ntb=0, igb=1,nmropt=1,
cut=16
/
&wt type= 'REST', istep1 =0, istep2=0, value1=1.0, value2=1.0, /
&wt type='END' /
DISANG=rst
END
hold the protein fixed
10.0
ATOM 1 900
END
END
Although you may have to experiment here to be sure.
Good luck,
Ross
/\
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|\oss Walker
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
|
http://www.rosswalker.co.uk | PGP Key available on request |
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Received on Fri Dec 05 2008 - 10:41:57 PST
