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