On 11/26/18 8:34 AM, Elias Santos wrote:
Hi everyone!! I'm working with a system in gas-phase, where in the first simulation I use the command mdrun -deffnm mdall -v. In the second one, it is bombarded with X-ray using the -[yes]ionize flag gromacs 4.5.6. However, comparing the two simulations I have observed that the values for energies are the same. So, there is something wrong. Could you help me!!
That featured was removed a long time ago because it was unmaintained and no one was sure if it worked. Likely it simply doesn't work.
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Assistant Professor Office: 301 Fralin Hall Lab: 303 Engel Hall Virginia Tech Department of Biochemistry 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.thelemkullab.com ================================================== -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
