AMBER Archive (2009)

Subject: Re: [AMBER] difference between two inputs

• Previous message: Jan Heyda: "Re: [AMBER] Polarizable simulation of the slab"
• In reply to: Jio M: "[AMBER] difference between two inputs"
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On Wed, Nov 25, 2009, Jio M wrote:
>
> What is difference between these two inputs
>
>  &cntrl
>   imin   = 1,maxcyc = 2000,ncyc   = 1000,
>   ntb    = 1,ntr    = 1,
>   cut    = 10.0
>  /
> Hold solute fixed
> 500.0
> RES 1 100
> END
> END
>
> and this
>
>  &cntrl
>   imin=1,maxcyc=1000,ncyc=500,
>   cut=10.0,ntb=1,
>   ntr=1, restraintmask=':1-100',
>   restraint_wt=500.0
>  /
> these two are same or different?

The same as far as I can see (not counting obvious differences in maxcyc
and ncyc). Note that 500. is a very large restraint weight; consider
using values at least an order of magnitude smaller than this.

...dac

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• Previous message: Jan Heyda: "Re: [AMBER] Polarizable simulation of the slab"
• In reply to: Jio M: "[AMBER] difference between two inputs"
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