Hi all, I was wondering if it's possible to start a simulation by reading the starting configuration from a file and the initial velocities from somewhere else. The goal is being able to "continue" a simulation of a mostly equilibrated system, but where I change slightly the coordinates of some atoms (in particular, of some frozen atoms).
The closer I could get to that was modifying the final .gro file of the first simulation, which includes coordinates and velocities. But the precision of the .gro file is relatively low. I tried using both a .gro (without velocities) and .cpt files for starting the new simulation, but initial velocities are then assigned as 0.000. I also tried trjconv to convert the .cpt to .gro with higher precision (-ndec), but only coordinates are written in this case (although I explicitly added -vel). I guess I could manually add the velocities after getting them with gmxdump, but is there some other more straightforward way? Thanks, Ignacio -- 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
