AMBER Archive (2008)

Subject: Re: AMBER: NMROPT=1 in minimisation

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• In reply to: Binbin Liu: "AMBER: NMROPT=1 in minimisation"
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On Sat, Jan 05, 2008, Binbin Liu wrote:
>
> I have a problem with distance-restraint minimisation. The input file worked
> before but not any longer.
> Amber9 is used here. Could any one spot the reason?
> Cheers.
>
> Input md.in is as:
> &cntrl
> imin=1,
> NCYC=200,
> maxcyc=1000000000,
> cut=25.0,
> igb=1,
> gbsa=1,
> saltcon=0.0,
> ntpr=10,
> ntx=1,
> ntb=0,
> ntr=1,
> NMROPT=1,
> PENCUT=-0.0001
> /
> &wt type='END' /
> LISTOUT=POUT
> DISANG= ../dis-restraint/dist.rst
>
> The direct error is stated as:
>
> At line 175 of file _rgroup.f
> Fortran runtime error: Read past ENDFILE record

You set ntr=1, but you don't have any "GROUP" cards to specify what atoms
should be restrained.

...dac

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• Next message: Syed Tarique Moin: "Re: AMBER: MD of protein-ligand comlex"
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