Dear AMBER USERS:
I am trying to do dynamics on protein in an explicit water molecules at
constant pressure,with Waterbox size is 16A.
Also I gave the option to control the TEMP. i.e. not to allow it go
beyond 300K.
With this I have two problems
1. TEMP increase is sudden and its reaching beyond 300K.
My INPUT is like below:
__________________________________________________________
imin = 0, nmropt = 1,
ntx = 1, irest = 0, lastrst=6000000, ntrx
= 1,
ntxo = 1, ntpr = 1, ntrx = 1, ntwr
= 500,
iwrap = 0, ntwx = 100, ntwv = 0, ntwe
= 1,
ioutfm = 0, ntwprt = 0, idecomp = 0,
rbornstat= 0,
temp0 = 300.0, tempi = 0.0, heat = 0.0, ig = 71277, dtemp =
5.0, tautp = 2.0,
ntt = 1, ntf = 2, ntb = 2, igb =
0, nsnb = 5,
ipol = 0, gbsa = 0,
dielc = 1.00000, cut = 9.00000, intdiel = 1.00000,
scnb = 2.00000, scee = 1.20000,
ibelly = 0, ntr = 0,
nstlim = 10000, nscm = 1000, nrespa = 1,
t = 0.00000, dt = 0.00100, vlimit = 20.00000,
ntp = 1, plevel = 1,
pres0 = 1.00000, comp = 44.60000, taup = 0.20000,
ntc = 2, jfastw = 0,
tol = 0.00005,
&end
&wt type='TEMP0', istep1=0, istep2=6000,
value1=0.0, value2=300.0, &end
&wt type='TEMP0', istep1=6001, istep2=10000,
value1=300.0, value2=300.0, &end
&wt type='END' &end
__________________________________________________________________
Could anyone will help me out,
Thanks
Sincerely,
Sivanesan.D.
D.Sivanesan, Ph.D.
Dept. of Oncology,
Lombardi Cancer Center,
Georgetown University, DC 20057
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Received on Thu Jul 24 2003 - 18:53:01 PDT
