Claus Valka wrote:
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?
It should work by default in 4.0 using pbc=xyz, at least in mdrun. Let
us know if there are problems with other tools.
Yours Sincerely,
Nikos
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David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
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