Hi, you can use trjconv for that (or editconf). You probably would want to add some waters though.
Roland On Thu, Aug 18, 2011 at 2:50 PM, Peter C. Lai <p...@uab.edu> wrote: > Is there anyway I can extract a subset of atoms from a cpt file, like I can > with trjconv operating on a traj file? I want to remove a ligand and still > keep all the remainder of the state information, so I can feed this back > into grompp with a modified topology and "continue" a run without the > ligand. > > -- > ================================================================== > Peter C. Lai | University of Alabama-Birmingham > Programmer/Analyst | BEC 257 > Genetics, Div. of Research | 1150 10th Avenue South > p...@uab.edu | Birmingham AL 35294-4461 > (205) 690-0808 | > ================================================================== > > -- > 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 > > > -- ORNL/UT Center for Molecular Biophysics cmb.ornl.gov 865-241-1537, ORNL PO BOX 2008 MS6309
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