as staying at higher lambda and extended replicas
>> staying at lower lambda. However, with REST2, there is no such hidden
>> barrier because water never gets anywhere near being a theta solvent. So in
>> REST2 you get good exchange for all the wrong reasons.
>> >
>> &
t;
> Message: 1
> Date: Fri, 14 Apr 2017 20:06:29 +0100
> From: Thomas Piggot
> To: gmx-us...@gromacs.org
> Subject: Re: [gmx-users] Replica exchange simulations more than number
> of processor
> Message-ID: <339c3321-fd12-7318-43b6-b41433f58...@soton.ac.uk>
> Conten
exchange for all the wrong reasons.
>
> Work continues
>
>
>
> From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
> on behalf of Thomas
> Piggot
> Sent: 14 April 2017 14:16:26
> To: gmx-us...@gromacs.org
> Subject: Re: [gmx-users]
ons.
Work continues
From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
on behalf of Thomas Piggot
Sent: 14 April 2017 14:16:26
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Replica exchange simulations more than number of
processor
Hi Chris,
This is interesting. Do you
s-boun...@maillist.sys.kth.se
> on behalf of Szilárd Páll
>
> Sent: 14 April 2017 12:26:41
> To: Discussion list for GROMACS users
> Subject: Re: [gmx-users] Replica exchange simulations more than number of
> processor
>
> On Fri, Apr 14, 2017 at 5:51 PM, Christopher
cussion list for GROMACS users
Subject: Re: [gmx-users] Replica exchange simulations more than number of
processor
On Fri, Apr 14, 2017 at 5:51 PM, Christopher Neale <
chris.ne...@alum.utoronto.ca> wrote:
Just my 2 cents: REST2 doesn't work. The random walk is much better than
REST
___
From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
on behalf of Szilárd Páll
Sent: 14 April 2017 12:26:41
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] Replica exchange simulations more than number of
processor
On Fri, Apr 14, 2017 at 5:51 PM, Christopher Neale <
ist.sys.kth.se> on behalf of Thomas
> Piggot
> Sent: 14 April 2017 09:23:35
> To: gmx-us...@gromacs.org
> Subject: Re: [gmx-users] Replica exchange simulations more than number of
> processor
>
> In addition, using another technique like REST2 may substantially reduce
From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
on behalf of Thomas Piggot
Sent: 14 April 2017 09:23:35
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Replica exchange simulations more than number of
processor
In addition, using another technique like REST2 may substantially reduce
the numbe
-boun...@maillist.sys.kth.se
on behalf of Мижээ Батсайхан
Sent: Friday, April 14, 2017 4:16 AM
To: gromacs.org_gmx-users@maillist.sys.kth.se
Subject: [gmx-users] Replica exchange simulations more than number of
processor
Dear gmx users,
I would like to simulate folding of a peptides. I have on
From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
on behalf of Мижээ
Батсайхан
Sent: Friday, April 14, 2017 4:16 AM
To: gromacs.org_gmx-users@maillist.sys.kth.se
Subject: [gmx-users] Replica exchange simulations more than number of
processor
Dear gmx users,
I
Dear gmx users,
I would like to simulate folding of a peptides. I have only 12 core
processor, and I assumed the number of replica using temperature generator
as following link
http://folding.bmc.uu.se/remd/.
The number of replica is about 60. How can I solve this problem? Can you
advice me, plea
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