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 -- 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