Re: [AMBER-Developers] requirement for an even number of replicas in replica exchange?

From: Hai Nguyen <nhai.qn.gmail.com>
Date: Wed, 25 Sep 2019 16:29:29 -0400

On Wed, Sep 25, 2019 at 4:25 PM Jason Swails <jason.swails.gmail.com> wrote:

> On Wed, Sep 25, 2019 at 3:16 PM <taisung.gmail.com> wrote:
>
> > The even/odd-number replica fix commit is
> > 68082da1bd1afc6ab9b69ffe2912ca4060e160bf (the amber19-with-patches
> branch)
> >
> > Also, to enable this capability, one needs to add "gremd_acyc=1" in the
> > input file.
> >
>
> swails.Batman ~/amber (master) $ git fetch gitlab
> swails.Batman ~/amber (master) $ git log gitlab/amber19-with-patches
> 68082da1bd1afc6ab9b69ffe2912ca4060e160bf
> fatal: bad object 68082da1bd1afc6ab9b69ffe2912ca4060e160bf
>
> I don't see this commit anywhere.
>

May be it's "Merge Request !272"

Branches: lbsr_temp → master

   1. Create place holders for sams.F90
   2. Remove all incorrect copyright statements
   3. Create place holders for TI-restraints
   4. Add different treatments of cross-boundary 1-4 interactions
   5. Fix a random crash bug with systems having < 32 atoms
   6. Add ability to handle odd-number replicas of H-REMD for TI/FEP

Hai


> Thanks,
> Jason
>
> --
> Jason M. Swails
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> AMBER-Developers.ambermd.org
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>
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Received on Wed Sep 25 2019 - 13:30:02 PDT
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