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.
--
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Justin A. Lemkul
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Virginia Tech
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