On 2013-01-09 12:25, Maria Astón Serrano wrote:
Hello,
I am new at this and I am working with the constraints algorithms used in a
MD simulation. I would like to now how they work, what type of coordinates
they use and also to identify some variables.
For that, I am trying to do a simulation with a toy input system, like
methane or ethane but I am having some troubles: I started with a methane
PDB file and pdb2gmx but I got errors, I tried with a ethane simulation
using the files: ethane.gro, ethane.mdp and ethane.top but I also got
errors, ...
I know it is a very open-question but, could you help me? What would you
recommend me? Do you have a toy input system?
Thank you very much,
Maria
http://virtualchemistry.org
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David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.se http://folding.bmc.uu.se
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