Nazanin Donyapour

icon company Axle Research and Technologies icon location 6116 Executive Blvd #400, Rockville, MD 20852 icon location Senior Computational Scientist

Results 5 comments of Nazanin Donyapour

pdb2pqr modifies the chain names

Hi, Thank you for your effort and response! I fixed the issue by removing the OXT atom from the residue 123 but it would be great to have the option...

Question about vector<Vec3> in swig interface file

I got `RMSDForce` working as plugin and codes can be found [here](https://github.com/ndonyapour/geometricCVs_OpenMM/tree/main/rmsd_plugin).

HDF5 file reading error

Thank you for being so helpful. I had a discrepancy in the version of `h5py`. The HDF5 file was written with version 2.10, and I've been reading the data with...

fix add missing unknown (UNK) residues error

Thank you for your feedback! I proposed these modifications as I considered the option of simply removing the unknown residues.

fix add missing unknown (UNK) residues error

I made changes to throw an error when there is an unsupported residue.