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AMBER Archive (2009)Subject: [AMBER] Using smd with fixed atom
From: nandy_at_physics.iisc.ernet.in
Dear amber user,
I am a new user of amber. I am facing one difficulty in SMD simulation.
md_pull.in
ntx = 7, irest = 1, ntrx = 1, ntxo = 1,
ntf = 2, ntb = 1, dielc = 1.0,
ipol = 0, ibelly = 0, ntr = 1,
imin = 0,
nstlim = 50000, nscm = 1000,
temp0 = 300.0, tempi = 300.0,
ntp = 0, pres0 = 1.0, comp = 44.6,
ntc = 2, tol = 0.0005,
Hold cm of gp120 fixed
&wt type='DUMPFREQ', istep1=1 /
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Can someone please tell me where should I change in input parameter to
Thanking you in advance.
Bidisha
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