You'll need to look at your output file for information.
On Aug 25, 2016 5:13 AM, "Elisa Pieri" <elisa.pieri90.gmail.com> 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 - 04:00:02 PDT
