What do you see in the .out file? You may have to print each step. Look
for energies going to infinity and note which atom GMAX is on when that
occurs, then I'd visualize your trajectory to see if there is a specific
problem in that region. Your restraint weight seems high - you might try
reducing it to 1 or .1, but I don't have experience with that.
Bill
On 8/25/16 2:12 AM, Elisa Pieri wrote:
> Hi,
>
> I heated a protein starting from a good rst7 file using this input:
>
> &cntrl
> imin=0, irest=0, ntx=1,
> ntpr=500, ntwx=500, nstlim=1000000,
> dt=0.002, ntt=3, tempi=10,
> temp0=300, tautp=2.0, ig=-1,
> ntp=0, ntc=2, ntf=2, cut=999,
> ntb=0, igb=2, tol=0.000001,
> nrespa=1, saltcon=0.1, ntxo=1,
> gamma_ln=5.0, ntwr=500, ioutfm=1,
> nmropt=1, ntr=1, restraint_wt=40.0,
>
> restraintmask='!:86,113,114,117,118,121,122,125,167,181,186-189,191,207,208,211,212,261,265,268,269,272,292,295,296,298',
> /
> &wt
> TYPE='TEMP0', ISTEP1=1, ISTEP2=500000,
> VALUE1=10.0, VALUE2=300.0,
> /
> &wt TYPE='END' /
>
> The rst7 file that I get at the end is this (first lines):
> default_name
> 5649 0.2000000E+04
> 29.1820225 30.7497409 -22.1838690************************************
> ************************************************************************
> ************************************************************************
> ************ 12.7407017************************************************
> ************************************************ 12.7410547************
> ************************************************************************
> ************************************ 94.9745896************ -33.0591310
> ************************************************************************
> ************************************************************************
> 3655.05540903568.3796548 -33.9095279************************************
> ************************************************************************
> ************************************************************************
> ************************************************************************
> ************5190.95423225142.85060162143.2519731************************
> 3232.4049918************************************************************
> ************************************************3535.02488733786.9319069
> 4008.1078513************************************************************
> ************************************************************************
>
> What happened? Can somebody help me?
>
> Thanks!
> Elisa
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Received on Thu Aug 25 2016 - 03:00:02 PDT
