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On 26/10/2011 6:47 PM, Kiwoong Kim wrote:
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<div class="TerraceMsg">Dear members of gromacs<br>
<br>
Hi, I'm a beginner of gromacs.<br>
<br>
I want to simulate the diffusion problem when the particle
diffuses into the cylinder pore which has the implicit wall
(with some atoms).<br>
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<br>
I don't understand the sense in which it could be an implicit wall,
and be comprised of atoms...<br>
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The diffusing particle has to be updated during the integration
step but the particle on the implicit wall must not be updated.<br>
Hence, I don't know how I can do this kind of thing. <br>
Is there any function to handle the implicit wall that must be
rigid and not to be updated ? <br>
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<br>
GROMACS can freeze atoms in their initial position, or use
positional restraints to allow them some freedom - check out the
manual.<br>
<br>
Mark<br>
<br>
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<br>
Thx. <br>
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Kiwoong, Kim.
No. 409/Ricci Hall/Dept. of Chemical & Biomolecular
Engineering/
Sogang University/Sinsoo-Dong/Mapo-Gu/Seoul 121-742/ Korea
(office) +82-2-705-8477
(CP) +82-10-8714-2208
(fax) +82-2-3272-0319
(E-mail) <a class="moz-txt-link-abbreviated" href="mailto:kimkw@sogang.ac.kr">kimkw@sogang.ac.kr</a></td>
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