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Errors in bAIes tutorial #2

@Kenobi98

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@Kenobi98

Hello,
While going through the bAIes tutorial I encountered the following few errors.

The bAIes installation does not specify installing several python and lammps packages:
Following are some additional packages that I needed to install:

  1. Install additional python packages: pip install matplotlib scipy lmfit

  2. Install additional LAMMPS packages

cmake -D PKG_MOLECULE=ON ../cmake
cmake -D PKG_EXTRA-FIX=ON ../cmake
make -j 10
make install
  1. Install BLAS (Basic Linear Algebra Subprogram)
sudo yum install blas-devel lapack-devel
  1. Install PLUMEd after BLAS
cmake -D PKG_PLUMED=ON ../cmake

In tutorial/bAIes/ Step 4:
The directory tutorial/bAIes/4-simulation/
Contains cmap_20240524.cmap, however idp_nvt.in requires dry_ff_20240524_correct.cmap
Error: ERROR on proc 0: cannot open cmap grid potential file dry_ff_20240524_correct.cmap: No such file or directory (src/potential_file_reader.cpp:59)
Changing dry_ff_20240524_correct.cmap to Contains cmap_20240524.cmap resolves the error.

Further, the directory contains `plumed.dat` file, however `idp_nvt.in` requires `plumed_idp.dat`. Are these files the same?
After changing the filename to `plumed.dat` in `idp_nvt.in` script, I get the following error:

`Error: I cannot understand line: BAIES LABEL=baies ATOMS=batoms DATA_FILE=baies_params.dat PRIOR=JEFFREYS TEMP=2.478541306`

I also have a few queries regarding the input files:

  1. .pdb and .gro files output by pdb2gmx do not contain TER betwen multiple chains. Is that a problem?
  2. Does the cmap_20240524.cmap remain constant for all systems?

Thanks
Kartik

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