AMBER Archive (2007)

Subject: AMBER: Can I set harmonic constraints in SMD simulations ?

From: James W (c00jsw00_at_nchc.org.tw)
Date: Fri Sep 14 2007 - 21:50:35 CDT

Dear all ,
This is my setting shown below . Could you tell me it reasonable ?
Thank you
Wang Yeng-Tseng

____________________________________________________________
umbrella input
&cntrl
nstlim=20000, cut=20.0, igb=1, saltcon=0.1,
ntpr=10, ntwr=10, ntt=3, gamma_ln=0.2,
ntx=5, irest=1,ntwx=10,
ntc=2, ntf=2, tol=0.000001,
dt=0.001, ntb=0,
nmropt=1,
 &end
keep all atoms frozen
 3
RES 1 64
END
keep all atoms frozen
100
RES 311 628
END
keep all atoms frozen
0
RES 65 310
END
END
/
&wt type='DUMPFREQ', istep1=10 /
&wt type='END' /
DISANG=umbrella.RST
DUMPAVE=dist_vs_t
________________________________________________________________ 

--
National Center High-performance Computing (http://www.nchc.org.tw)

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