On Wed, Jun 24, 2015, newamber list wrote:
>
> I get some errors relieved when I do edit--> relaxation in xleap. I select
> some specific residues. Is there something similar possible with mdin
> options.
Use can use either the ibelly or ntr options (in an mdin file) to minimize
just specific residues.
> Energy minimization with mdin files does not help me much as I think
> minimization does not lead to geometry optimization. Sorry if I have used
> terms wrongly.
To me, "energy minimization" and "geometry optimization" mean the same thing.
...regards...dac
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Received on Wed Jun 24 2015 - 18:30:03 PDT
