[gmx-users] Umbrella Sampling settings
On 7/12/13 11:32 AM, Shima Arasteh wrote:
>
>
>
> Allright.
> As I said earlier, my system is a lipid bilayer. A channel is inserted in it
> and I want to run US on this system.
> An ion is considered in center of the each window, the rea
On 7/12/13 11:32 AM, Shima Arasteh wrote:
Allright.
As I said earlier, my system is a lipid bilayer. A channel is inserted in it
and I want to run US on this system.
An ion is considered in center of the each window, the reaction coordinate is
set to z, so the group which is pulled is an
group?
Would you please give me any suggestions?
Thanks for all your time and consideration.
Sincerely,
Shima
- Original Message -
From: Justin Lemkul
To: Discussion list for GROMACS users
Cc:
Sent: Friday, July 12, 2013 1:41 AM
Subject: Re: [gmx-users] Umbrella Sampling settings
On
group?
Would you please give me any suggestions?
Thanks for all your time and consideration.
Sincerely,
Shima
- Original Message -
From: Justin Lemkul
To: Discussion list for GROMACS users
Cc:
Sent: Friday, July 12, 2013 1:41 AM
Subject: Re: [gmx-users] Umbrella Sampling settings
On 7/
ima
- Original Message -
From: Justin Lemkul
To: Shima Arasteh ; Discussion list for GROMACS users
Cc:
Sent: Friday, July 12, 2013 1:37 AM
Subject: Re: [gmx-users] Umbrella Sampling settings
On 7/11/13 4:21 PM, Shima Arasteh wrote:
Hi,
I want to run Umbrella Sampling on m
013 1:37 AM
Subject: Re: [gmx-users] Umbrella Sampling settings
On 7/11/13 4:21 PM, Shima Arasteh wrote:
> Hi,
>
> I want to run Umbrella Sampling on my system. In initial configurations, an
> ion is located in center of the window.
> Some mdp file settings for running US, as I
On 7/11/13 4:21 PM, Shima Arasteh wrote:
Hi,
I want to run Umbrella Sampling on my system. In initial configurations, an ion
is located in center of the window.
Some mdp file settings for running US, as I found in US tutorial are :
; Pull code
pull= umbrella
pull_geometry = dist
Hi,
I want to run Umbrella Sampling on my system. In initial configurations, an ion
is located in center of the window.
Some mdp file settings for running US, as I found in US tutorial are :
; Pull code
pull = umbrella
pull_geometry = distance
pull_dim = N N Y
pull_start
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