It is something very new for me. If structure, etc are not read from CPT files, why does one need them for...
On Mon, Apr 1, 2013 at 7:21 PM, Justin Lemkul <jalem...@vt.edu> wrote: > > > > On Mon, Apr 1, 2013 at 1:14 PM, Dr. Vitaly Chaban <vvcha...@gmail.com>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 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
