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Toni's example passed on Travis, but at the moment of creating the Github site I found this error by digging into setting:
Your site is having problems building: The variable {{1,2,3} on line 7 in …
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A person in my group noticed that pesmd was giving the same result no matter what the random seed (idum) was specified in the input file. I dug into the code, and realized that the random number being…
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Who deprecated pcmsolver, dftd and psi4?
HTMD 1.9.5 depends on them which are in a different channel though: acellera/label/deprecated so it cannot find it to install it
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*Original author: viktor drobot*
*Original issue: https://charm.cs.illinois.edu/redmine/issues/2026*
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Hello, in our computational group we're using NAMD with PLUMED patch. Earlier we've been using…
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I would like to remove python 2 support in PLUMED 2.6. This would allow some parts of the python interface to be simplified. Please comment here if for some reason you think this is a bad idea.
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@carlocamilloni I was checking this line:
https://github.com/plumed/plumed2/blob/9b82f8fb52f7e1bd89b1938ce70f9254381af1b1/patches/gromacs-2016.4.diff/src/programs/mdrun/repl_ex.cpp#L1182
The code …
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IN:03456050
We don't have a GROMACS 2018 with plumed yet as it wasn't available last time. 2018.3 wanted for `-hrex` bugfixes.
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Hi,
I am a new comer to Plumed2 and want to use it with lammps? How can I install lammps with plumed? Which version of lammps should I choose? I don't found the fix_plumed command in lammps?
Th…
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I have observed some problems with compiling the python interface MacOS Mojave (xcode 10.1). PLUMED itself compiles fine, but when compiling the python interface I get the following error:
gcc -Wno…
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comment