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Tsjerk / Insane

INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems
GNU General Public License v2.0
44 stars 26 forks source link

PDB writer does not truncate atom and residue names #44

Closed jbarnoud closed 6 years ago

jbarnoud commented 7 years ago

Residue names are written on 4 characters while they should be truncated to 3. Atom names should be 4 if aligned to the first column of the atom name, or 3 if they are aligned on the 2d one.

Currently, long atom names break the alignment of the columns.

Command to reproduce the error:

insane -o test.pdb -l DPG1 -d 5
Tsjerk commented 7 years ago

That's why insane wrote only .gro files before :p Atom names should have the element name right aligned in the first two columns and optional additional identifiers left aligned in columns 3/4.

On Tue, Apr 11, 2017 at 10:10 PM, Jonathan Barnoud <notifications@github.com

wrote:

Residue names are written on 4 characters while they should be truncated to 3. Atom names should be 4 if aligned to the first column of the atom name, or 3 if they are aligned on the 2d one.

Currently, long atom names break the alignment of the columns.

Command to reproduce the error:

insane -o test.pdb -l DPG1 -d 5

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