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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Received on Fri Nov 27 2009 - 07:30:02 PST
