Lwin, ThuZar wrote:
> I am wondering what the difference is in the dynamics when using
> &cntrl
> .....
> ntr=1, restraint_wt=1.0, restraintmask='1-128'
> ....
> &end
>
>
This is a 'new style' atom selection and is available since amber8 only.
Note that you're missing ':' in atom mask selection (i.e. it should be
':1-128').
> vs.
>
> &cntrl
> .....
> ntr=1,
> ....
> &end
> Group input
> 1.0
> RES 1 128
> END
> END
>
>
This is an 'old style' selection which may be phased out in future
versions of amber (both styles are still supported in amber8). So to
answer your question, currently, there's no difference between the two
ways of selecting restrained atoms (the same holds true for selecting
belly atoms).
Cheers,
-Viktor
>
> Thanks,
> ThuZar
>
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Received on Fri Jun 10 2005 - 01:53:00 PDT
