[gmx-users] umbrella sampling tutorial

[Justin Lemkul]

On 4/29/13 6:42 AM, Shima Arasteh wrote:
>
>
> Dear Justin,
>
>
> About Umbrella sampling tutorial, would you please let me know why you created an index file contains of chain A and chain B?
>
> Also, what's the meaning of 19 and 20 created by a text editoras groups.txt file? I can not understand this.
>

Please read 
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/umbrella/05_pull.html 
again.  It answers both of those questions.

For further explanation about the use of groups.txt, please read 
http://www.gromacs.org/Documentation/How-tos/Using_Commands_in_Scripts.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
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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