On 12/13/19 9:43 AM, Luirink, R.A. wrote:
I found the solution!
Please post the solution so that others can benefit in the future. -Justin
On 13/12/2019, 13:53, "gromacs.org_gmx-users-boun...@maillist.sys.kth.se on behalf of Luirink, R.A." <gromacs.org_gmx-users-boun...@maillist.sys.kth.se on behalf of r.a.luir...@vu.nl> wrote: Hi, I would like to constrain a bond between two dummy atoms using LINCS constraints. As I want to perturb the atoms towards a N-H bond, I would like to pre-treat it as such, due to the low mass of one of the dummy atoms. Is this possible somehow? And, if not, how is the constraint introduced during the perturbation from DU to H atom? (using gromacs version 2018.6) Thanks in advance, Rosa -- 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 visithttps://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
-- ================================================== 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.
