[gmx-developers] RTP and RES block names
k.a.feenstra at vu.nl
Tue Feb 12 11:26:30 CET 2013
On 11/02/13 17:44, Alexey Shvetsov wrote:
> Hi all!
> Is there a reson why resnames and rtp block names arent case sensetive?
> Actualy I plan to add glycam06.ff port to gromacs. It has about ~1300 rtp
> blocks that are case sensetive.
It's error prone, that is the (main) reason they are case insensitive in
Gromacs. Moreover, in the PDB, anything is (or at least used to be)
stored in upper case anyway, so there didn't seem to be any sense in
having lower case (or case sensitive) residue names.
Perhaps adding a keyword/switch option in the particular (rtp/res)
file could enable case sensitive matching on a per file basis?
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