On Mon, Apr 1, 2013 at 1:14 PM, Dr. Vitaly Chaban <[email protected]>wrote:
> I think if you use checkpoint files, the program does not read either MDP, > or GRO, or TOP, or anything except CPT. > > > I would have to check the code to be sure, but that is certainly not true in the case of the .mdp file. That is always read. I want to say that the coordinate file is required as well, though that would be an easy test using grompp. It should be easy to track the box vectors from the .edr file to see what the initial value was, to see if it came from the .cpt or .gro file. Likely from the .cpt file. -Justin -- ======================================== Justin A. Lemkul, Ph.D. Research Scientist Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin ======================================== -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
