Dear All,
I am trying to run Gaussian accelerated MD with restraints.
>From the output, I see that the code (AMBER 17) is not reading and applying
the restraint. From what I read from this post (
http://archive.ambermd.org/201701/0476.html), one should obtain clear
information of the applied restraints in the output. Could you please give
a look at the input file below and give me some hints on what is wrong in
it?
Thank you
Giulia
n water nvt restraint
&cntrl
imin = 0, irest =1, ntx = 5,
ntb = 1, pres0 = 1.0, ntp = 0,
taup = 2.0,
cut = 8, ntr = 0, iwrap = 1,
ntc = 2, ntf = 2, tol = 0.000001,
tempi = 300.0, temp0 = 300.0,
ntt = 3, gamma_ln = 1.0,
nstlim = 2000000, dt = 0.002,
ntpr = 50, ntwx = 50, ntwr = 1000000,
ntxo = 1, ioutfm = 1, ig = -1, ntwprt = 27742,
igamd = 3, iE = 1, irest_gamd = 1,
ntcmd = 0, nteb = 0, ntave = 1000000,
ntcmdprep = 0, ntebprep = 0,
sigma0P = 6.0, sigma0D = 6.0,
/
&wt
type='DUMPFREQ', istep1=50,/
&wt
type='END',
&end
DISANG=restraints.dat
DUMPAVE=distance.dat
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Received on Sun Jul 08 2018 - 17:30:02 PDT
