Thanks Bill and David
On Sun, Jun 28, 2015 at 12:15 AM, Bill Ross <ross.cgl.ucsf.edu> wrote:
> Note that vdw and electrostatic terms are not used - it's a crude but
> useful tool for local cleanup.
>
> Bill
>
> On 6/25/2015 3:35 AM, newamber list wrote:
> > 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 Mon Jun 29 2015 - 04:00:03 PDT
