On 26/10/2011 6:47 PM, Kiwoong Kim wrote:
Dear members of gromacs
Hi, I'm a beginner of gromacs.
I want to simulate the diffusion problem when the particle diffuses
into the cylinder pore which has the implicit wall (with some atoms).
I don't understand the sense in which it could be an implicit wall, and
be comprised of atoms...
The diffusing particle has to be updated during the integration step
but the particle on the implicit wall must not be updated.
Hence, I don't know how I can do this kind of thing.
Is there any function to handle the implicit wall that must be rigid
and not to be updated ?
GROMACS can freeze atoms in their initial position, or use positional
restraints to allow them some freedom - check out the manual.
Mark
Thx.
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) ki...@sogang.ac.kr
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
