dump_unwrapped_coordinates

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1

Dear Lammps-users,
I wanted to dump unwrapped coordinates from a data file for a polymer structure using the commands as follows

dump 1 all molfile 1 md.dcd dcd .:/home/vmd-1.9.1/plugins/LINUXAMD64/molfile/
dump_modify 1 unwrap yes

However, after dumping out and visualizing by VMD, the dumped structure is still not completely unwrapped. Is that due to inconsistent flag?
The file is too large so that I cannot attach in this Email.
Thanks in advance
Ha

2

I suggest you first try a simple system, e.g. with 3 atoms

with (nearly) the same coords and image flags -1, 0, and 1
.

Do a dcd dump with unwrap yes, and see if the file

has the unwrapped coords.

If it doesn’t then post your input script and output files
and someone will look to see if it is a bug.

Steve