On Mon, 20 Feb 2017 12:47:03 +0000
Michael Shokhen <michael.shokhen.biu.ac.il> wrote:
> Dear Amber experts,
>
>
> Computer reports error in my input file for MD run.
>
> I need your help how to correct my input file.
>
> See details below.
>
>
> Thank you,
>
> Michael
>
>
> Input file: heat1.in
>
>
> protein restraint, heating 50K
>
> &cntrl
>
> imin=0,
>
> ntx=1,
>
> irest=0,
>
> ntc=2,
>
> ntf=2,
>
> tol=0.0000001,
>
> nstlim=50000,
>
> ntt=3,
>
> gamma_ln=1.0,
>
> ntr=1,
>
> ig=-1,
>
> ntpr=100,
>
> ntwr=10000,
>
> ntwx=100,
>
> dt=0.002,
>
> nmropt=1,
>
> ntb=1,
>
> ntp=0,
>
> cut=10.0,
>
> ioutfm=1,
>
> ntxo=2,
>
> /
>
> &wt
>
> type='TEMP0',
>
> istep1=0,
>
> istep2=50000,
>
> value1=0.0,
>
> value2=50.0
This namelist is not terminated.
>
> &wt type='END' /
>
> Hold protein fixed
>
> 10.0
>
> RES 1 509
This may have to go to the very end of the file and is not part of a
namelist.
> /
There is no namelist that this slash would terminate. Namelists cannot
be nested.
> &rst
>
> restraint = "distance( (5716) (6163) )"
>
> restraint = "distance( (1297) (6163) )"
>
> restraint = "distance( (5756) (6163) )"
>
> restraint = "distance( (5348) (6163) )"
>
> restraint = "distance( (5134) (6163) )"
>
> restraint_wt = 50.0
>
> /
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Received on Mon Feb 20 2017 - 06:00:08 PST
