with globular replicas 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
; Date: Fri, 14 Apr 2017 20:06:29 +0100
> From: Thomas Piggot <t.pig...@soton.ac.uk>
> To: gmx-us...@gromacs.org
> Subject: Re: [gmx-users] Replica exchange simulations more than number
> of processor
> Message-ID: <339c3321-fd12-7318-43b6-b41433f58..
.org
Subject: Re: [gmx-users] Replica exchange simulations more than number of
processor
Have you thought about a more selective scaling of the interactions
(i.e. HREX with only scalings applied for certain bits of the protein,
not the complete thing as in REST2) so as to reduce the protein
hy
d Páll
<pall.szil...@gmail.com>
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 <
chris.ne...@alum.utoronto.ca> wrote:
Just
6
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Replica exchange simulations more than number of
processor
Hi Chris,
This is interesting. Do you have an idea why the sampling at low lambda
values isn't very good?
Cheers
Tom
On 14/04/17 17:40, Christopher Neale wrote:
> What I have is only
pall.szil...@gmail.com>
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 <
chris.ne...@alum.utoronto.ca> wrote:
Just my 2 cents:
-users-boun...@maillist.sys.kth.se
<gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of Szilárd Páll
<pall.szil...@gmail.com>
Sent: 14 April 2017 12:26:41
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] Replica exchange simulations more than number of
proce
ys.kth.se> on behalf of Thomas
> Piggot <t.pig...@soton.ac.uk>
> 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 sub
: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
<gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of Thomas Piggot
<t.pig...@soton.ac.uk>
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 add
...@maillist.sys.kth.se
<gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of Мижээ Батсайхан
<b.mijidd...@gmail.com>
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
process
ers] Replica exchange simulations more than number of
processor
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
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,
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