Hi all, I have a group (DNA) I'd like to translate relative to the other group (CNT) along the Z-direction so that DNA is the only group that's actually moving.
The code I had prior to what I have now worked under GMX 4.5.something. Since the syntax has changed in 5.0.x, I found Justin's old suggestions, and this is what I have now: ;Pull code pull = umbrella pull_geometry = direction pull_coord1_vec = 0.0 0.0 1.0 pull_start = yes pull_coord1_init = 0.0 pull_ngroups = 2 pull_ncoords = 1 pull_coord1_groups = 1 2 pull_group1_name = CNT pull_group2_name = DNA pull_coord1_rate1 = 0.0002 ;nm per ps pull_coord1_k = 5000 ; kJ mol^-1 nm^-2 ;end pull code Does this look right? My simulation isn't nearly done, but I am looking at the Z-displacement in pullx.xvg and it just oscillates around a single value. The simulated time is now about 1.5 ns. Thank you, Alex -- 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.