Re: [AMBER] MMPBSA

From: Sourav Purohit <sour000.gmail.com>
Date: Thu, 18 Sep 2014 21:17:18 +0530

Okay. So is there no other way around this problem??? Kindly share ur
thoughts on this.


On Thu, Sep 18, 2014 at 8:08 PM, Jason Swails <jason.swails.gmail.com>
wrote:

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> On Thu, 2014-09-18 at 19:54 +0530, Sourav Purohit wrote:
> > Hi,
> > Thanks for the reply. Is there some way to do minimization in SANDER
> using
> > a trajectory file as an input??
>
> Look at the imin=5 option (described in the manual). But if the XMIN
> minimizer in NAB doesn't work, I highly doubt the one in sander will --
> it is significantly worse.
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
>
>
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Received on Thu Sep 18 2014 - 09:30:04 PDT