dear amber users:
I am trying to run folding of my system.The problem is that when I raised
the temperature to 300K and run MD,the structure seemed to change to
chaosshortly after the begining of the simulation,while the structure
remained
good after minimization and equilibrium.I just dont't know where the problem
is. here is my MD input files:
molecular dynamics
&cntrl
imin=0,
ntx=5, irest=1, ntrx=1,
ntxo=1, ntpr=100, ntwr=1000, ntwprt=0, ntwx=1000,
ntf=2, ntb=2, dielc=1.0, igb=0,
cut=9.0, scnb=2.0, scee=1.2,
ipol=0,
ibelly=0, ntr=0,
nstlim=2400000, nscm=50, t=0.0, dt=0.0015,
temp0=360.00, tempi=360.00, ig=71277, heat=0.0, ntt=1,
tautp=1.0, vlimit=20.0,
ntp=1, pres0=1.0, comp=44.6, taup=1.0,
ntc=2, tol=0.0001,
jfastw=0,
&end
could anyone can tell me what the problem is ? thank you in advance!
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Received on Wed Sep 24 2008 - 05:11:27 PDT
