[gmx-users] how to reconstruct potentials of mean force through time series analysis of SMD or pulling simulations

[xi zhao]

dear Mr Justin A. Lemkul :
I have read your tutorial ,it is suitable for umbrella sampling method, it is not for SMD, wham or g_wham can not be used!
Thnak you!




--- 10年3月24日，周三, Justin A. Lemkul <jalemkul at vt.edu> 写道：


发件人: Justin A. Lemkul <jalemkul at vt.edu>
主题: Re: [gmx-users] how to reconstruct potentials of mean force through time series analysis of SMD or pulling simulations
收件人: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
日期: 2010年3月24日,周三,下午9:58




xi zhao wrote:
> Dear gromacs users:
> 
> How to reconstruct potentials of mean force through time series analysis of SMD or pulling simulations; for example, software or script using, how to reconstruct PMF in detail?
> thank you very much!
> 

http://www.gromacs.org/Documentation/Tutorials#Umbrella_Sampling

-Justin

> 
> 4 <http://cn.webmessenger.yahoo.com/index.php?t=1&to=eWlkPXpoYW94aWl0YzIwMDI-&sig=703fa929658518b2720b087c59cd85f2dabf8844>
> 
> 
>  

-- ========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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