On Mon, Apr 8, 2013 at 2:00 PM, fatemeh ramezani <fr_...@yahoo.com> wrote:
> Dear all > > I am simulating gold nanoparticle interaction with 10 aminoacids.Two > amino acids have been far from the nanoparticleafter 2000 steps. > Now, Can I change after2000 steps, the position of these 2 aminoacids in > PDP file and then continue the simulation? > > I doubt that would be stable. You've taken a trajectory that has run for some amount of time, seriously perturbed it, then you hope to continue it? You're better off starting a new simulation altogether. Also realize that 2000 steps, irrespective of what the timestep is, is extremely short. -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
