Dear All,
After umbralla-sampling MD simulations, collected data was fixed by using
WHAM. Tehe simulations were done for a linear dimer in water (explicite), I
got differnt plot, which I suspected of it. It presented an interaction in
vacuoe (L-J potential). Below I present the input for MD simulations:
&cntrl
ntx = 7,imin = 0,
nstlim = 500000, dt = 0.002,
tautp = 1.0, cut = 9.0,
ntc = 2, ntf = 2 ntb = 1, igb = 0,
ntwe = 1000, ntwx = 100, ntwprt = 52, ntpr = 1000,
temp0=298, nmropt=1,
ntt = 1, ntp = 0, taup = 0.5,
vlimit=10.0
&end
&wt type='END' &end
DISANG=wiezy_4.in
LISTOUT=POUT
Could anyone help me?
Bests,
Marta
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Received on Mon Jul 28 2014 - 06:30:04 PDT
