vivek sharma wrote:
Hi there,
I want to run MD over a part of my molecule , for few residues only (not
the whole molecule).
Can I do it using GROMACS ?
I searched for the online documentation and mailing list, but unable to
get appropriate information.
If somebody has already tried such things earlier, please suggest and
direct me for appropriate link and address.
Well, if your goal is to keep certain parts fixed and allow others to move,
probably the easiest way to do it is to apply position restraints to the "fixed"
part.
-Justin
With Thanks,
Vivek
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--
========================================
Justin A. Lemkul
Graduate Research Assistant
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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