[gmx-developers] RTP and RES block names
alexxy at omrb.pnpi.spb.ru
Tue Feb 12 12:03:13 CET 2013
В письме от 12 февраля 2013 11:26:30 пользователь Anton Feenstra написал:
> 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.
Thats true for amino and nucleic acids, but in case for sugars building block
and glycam resname convention it doesnt work. Also pdb file format doesnt
states that resname should be case insensetive.
> Perhaps adding a keyword/switch option in the particular (rtp/res)
> file could enable case sensitive matching on a per file basis?
May be better to enable case sensetive resnames by default? As it was done
before for atomnames?
Alexey 'Alexxy' Shvetsov
Petersburg Nuclear Physics Institute, NRC Kurchatov Institute,
Department of Molecular and Radiation Biophysics
Gentoo Team Ru
Gentoo Linux Dev
mailto:alexxyum at gmail.com
mailto:alexxy at gentoo.org
mailto:alexxy at omrb.pnpi.spb.ru
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