Hi David
So the 'relaxation' option in xleap uses the steepest descent or gradient
algorithm ?
Thanks
Jiom
On Thu, Jun 25, 2015 at 2:07 AM, David A Case <david.case.rutgers.edu>
wrote:
> 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 Thu Jun 25 2015 - 04:00:02 PDT
