Shoubhik Maiti

Hi, I wanted to ask if you are planning to implement the psf reader using the psfplugin from VMD, or is anyone currently working on a parser for chemfiles? I...

@Luthaf Yes I meant the atomic masses. There are actually several "flavours" of PSF files, (see [here](https://userguide.mdanalysis.org/stable/formats/reference/psf.html)). The molfile plugin contains a [psf reader](https://github.com/chemfiles/molfiles/blob/chemfiles/src/psfplugin.c) which is supposed to read all...

@Luthaf Thank you! I have two example PSF files, one generated by VMD (XPLOR standard format(?)) and other generated by CHARMM-gui (but is in EXTended XPLOR format). They are attached:...

@Luthaf I wrote a C++ psf reader for use in my own code (for example [here](https://github.com/ShoubhikRaj/water-order)). The psf reader reads the atoms, bonds, angles and dihedrals/impropers right now. The full...

@Luthaf Thank you, I have opened a pull request. (#420) I am not sure about other formats. For example, I think gromacs XTC files hold unit cell data. However, the...

@Luthaf I have found out that the problem with unit cell parameters is coming from the VMD molfile plugin itself, the DCD file does not have unit cell data if...

@awvwgk But I thought the `--molden` option can print the orbitals in molden compatible format? I tested the option, and Avogadro can indeed visualise the orbitals from the molden file,...

@awvwgk Thanks for the messages. #315 mentions that meson can be used with Intel Compilers. Is there any place where I could search how to do that? Because I think...

I have ran it through the msys2-mingw64 terminal, but it produces the same result. Recompiling with -Dgfortran_link_args=-static seems to have removed the libgomp OMP_STACKSIZE error, but the program still stops...

@Yuandq @awvwgk Thanks for the help! It works now. However, at the end of normal termination, I get this error message: ``` Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG...