[gmx-users] infinite polymer crystals at gromacs 4.x.x

Claus Valka lastexile7gr at yahoo.de
Sun Feb 1 16:52:19 CET 2009

Hello,back in gromacs versions 3.x.x there was the ability to simulate (polymer) crystals by enabling the option pbc = full in the mdp file.That way someone was avoiding the inconsistent shifts message and was able to simulate infinite systems.My question is: now in gromacs versions 4.0 and on, is this feature abandoned? The screw option, which is new, I do not think that replaces the full option. The full option is no longer selectable. Is there any other way? Or in order to use the files we were using we have to stick with older versions?Yours Sincerely,Nikos

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