[gmx-developers] Case sensetive Moleculetypes

Alexey Shvetsov alexxy at omrb.pnpi.spb.ru
Wed Nov 25 12:36:31 CET 2015


Is it intentional to have case insensetive moleculetypes?

Use case where case sensetive types needed is for example system created 
from pdb file that has more then 23+ chains. PDB format allows to use 
both uppercase and lowercase letters for chain names. So if you for 
example has protein chain 'a' and protein chain 'A' then grompp will 
fail with error about redefinition of molecule type. Patch uploaded to 

[0] https://gerrit.gromacs.org/5384

Best Regards,
Alexey 'Alexxy' Shvetsov, PhD
Department of Molecular and Radiation Biophysics
FSBI Petersburg Nuclear Physics Institute, NRC Kurchatov Institute,
Leningrad region, Gatchina, Russia
mailto:alexxyum at gmail.com
mailto:alexxy at omrb.pnpi.spb.ru

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