[gmx-developers] trjconv & pdb_use_ter?

[Anton Feenstra]

Hi All,

A long time ago already, the pdb_use_ter flag was removed from trjconv.
Apparently Berk did this while cleaning up the code, but is there a
specific reason for omitting this option? In many cases it can be quite
convenient to use 'TER' as an end-of-frame marker, e.g. when reading
concatenated .pdb files that were not generated by Gromacs.

I'm planning on adding it back in. 

Additionally, I want to add the option that when a efTPS file is needed, 
and not supplied, in stead the input *trajectory* will be tried as efTPS. 
This works great when reading & writing .pdb, in which case efTPS info 
(atom names) are necessary but normally not read from the input .pdb 
where they are also available.

Any comments, notes, remarks, points of interest and/or concern?

-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Vrije Universiteit Amsterdam |
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| ' __   | Feenstra at chem.vu.nl - http://www.chem.vu.nl/afdelingen/FAR|
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