Roland Schulz wrote:
Hi,
you can use trjconv for that (or editconf). You probably would want to
add some waters though.
For trjconv, you can get a coordinate file, but not a .cpt; editconf throws a
fatal error (unless I'm using it wrong, but I tried -f state.cpt). If you try
to output a .cpt from trjconv, it gives you file.cpt.xtc. Is there some other
way to preserve a state that's not given in the documentation? You can write a
.trr file, but that only gives you velocities.
-Justin
Roland
On Thu, Aug 18, 2011 at 2:50 PM, Peter C. Lai <p...@uab.edu
<mailto: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 <mailto:p...@uab.edu> | Birmingham AL
35294-4461
(205) 690-0808 <tel:%28205%29%20690-0808> |
==================================================================
--
gmx-users mailing list gmx-users@gromacs.org
<mailto: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
<mailto: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 <http://cmb.ornl.gov>
865-241-1537, ORNL PO BOX 2008 MS6309
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
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
