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**Is your feature request related to a problem? Please describe.**
Not so much a problem as an expansion. Right now PLUMED often is used to perform analysis, and often it does this by calling tools o…
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I was running OPES_EXPLORE. When the `BARRIER` is too large, >15 eV for my system, the `opes.rct` and `opes.neff` in COLVAR were `inf` and `nan` respectively.
The plumed setting is
```bash
UNITS LE…
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tar zxvf plumed-2.7.4.tgz
cd plumed-2.7.4
./configure --prefix=/home/jinmei/program/gromacs-2021/plumed/plumed
make
**The following error occurs**
PlumedMain.cp…
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Hello everyone,
I am creating Molecule object from a rdkit mol,with a conformer file,ligand.mol2 and a protein file 5x1a.pdb, after merging it to a complex file 5x1a_complex.pdb, it is impossible t…
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As mentioned in #718, it might be good if anyone wants to become a maintainer for the spack PLUMED package.
I leave this issue open in case anyone is interested.
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Register and download from http://www.ccp5.ac.uk/DL_POLY/
- [x] Make a `lgdlp409` reserved application group
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There is something odd going on in the CUDA version: it's many times slower than the reference implementation, even with a "do-nothing" PLUMED input. I doubt it's just memory copying as it occurs with…
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Dear acellera group,
For the last one weeks, I have been trying to use htmd and met the following error.
> MoleculeKit: Logging setup failed
> 'Could not find moleculekit share directory.'
…
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At the beginning of compiling cp2k **v9.1** (**gcc: 9.3.0**/system: **CentOS7**), I come across testing slowly, finally it has been solved by `make -j1 ARCH=local VERSION="psmp" test TESTOPTS+="--maxt…
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# Description
Using the attached minimal working example, I get different results in step 2, when I use version 2.7.3 and 2.8.0 of plumed2. Note, the example is in Fortran, but it uses directly the…
aradi updated
2 years ago