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GROMACS 5.0
- xraynano
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10 years 1 week ago #3723
by xraynano
GROMACS 5.0 was created by xraynano
Any one else trying to use Martini with the RC1 release of GROMACS 5.0? Trying to work through tutorials, but enough has changed that commands and parameter files look like they all need to be changed significantly.
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- djurre
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10 years 1 week ago #3724
by djurre
Replied by djurre on topic GROMACS 5.0
I'm not sure. Of course the "correct" way of giving commands in gromacs 5 is via the "gmx" binary (e.g. gmx grompp). But since in normal compilation symbolic links are created for all the old binary names, all the commands should still work.
For the input files, the only thing you really have to change is adding the options "cutoff-scheme = group" to your mdp files. Or are there any other things I'm missing here?
We are working on a more complete solution, that will also last after the group-scheme has been removed in a future version. And at some point we will update the commands with the "gmx"-binary. But since gromacs 5 is only rc 1 and not yet production ready I don't think we will do that anytime soon.
For the input files, the only thing you really have to change is adding the options "cutoff-scheme = group" to your mdp files. Or are there any other things I'm missing here?
We are working on a more complete solution, that will also last after the group-scheme has been removed in a future version. And at some point we will update the commands with the "gmx"-binary. But since gromacs 5 is only rc 1 and not yet production ready I don't think we will do that anytime soon.
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