: Abed Askari ; Discussion list for GROMACS users
Cc:
Sent: Tuesday, August 20, 2013 12:42 AM
Subject: Re: [gmx-users] regarding umbrella sampling
On 8/19/13 4:03 PM, Abed Askari wrote:
Dear gmx-users
I want to use umbrella sampling to calculate the PMF between
two molecules and x-axis is the
; Discussion list for GROMACS users
Cc:
Sent: Tuesday, August 20, 2013 12:42 AM
Subject: Re: [gmx-users] regarding umbrella sampling
On 8/19/13 4:03 PM, Abed Askari wrote:
> Dear gmx-users
>
> I want to use umbrella sampling to calculate the PMF between
>
> two molecules and x-axis
On 8/19/13 4:03 PM, Abed Askari wrote:
Dear gmx-users
I want to use umbrella sampling to calculate the PMF between
two molecules and x-axis is the reaction coordinate. would you please
tell me I can use position restraint in y and z directions for the pulling
group or not?
Why would you
Dear gmx-users
I want to use umbrella sampling to calculate the PMF between
two molecules and x-axis is the reaction coordinate. would you please
tell me I can use position restraint in y and z directions for the pulling
group or not?
any help would be appreciated.
--
gmx-users mailing list
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> Betreff: [gmx-users] Regarding umbrella sampling simulations along H-bonds
> Dear Gromacs Users,
>
> I am simulating a system containing Protein-Mg-GTP complex.
>
> I intend to perform the umbrella sampling on the system to calculate
> PMF and to perform wham
Dear Neeru:
Please reformulate your question so that it is clear what you are asking. If
your question is "how do I do US?" you are unlikely to get much help here
beyond being directed to one of the US tutorials that you can find by a google
search. If however, you know how to do US but have a
Dear Gromacs Users,
I am simulating a system containing Protein-Mg-GTP complex.
I intend to perform the umbrella sampling on the system to calculate
PMF and to perform wham analysis.
I have generated a series of conformations for the umbrella sampling.
My main consideration is towards the 2 H-bon
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