Ihosvany Camps
Ihosvany Camps
Hello, I am trying to setting up ASE-ANI in my box with Linux Mint 19.1 When I run the test, I got: `python3 ~/bin/ASE_ANI/examples/ani_quicktest.py van Der Waals correction will be...
Hi, I am completely newbie to CCLIB. I installed from tar file using PIP. After using the example from _How to parse and write_ webpage using my MOPAC output, I...
Hello, I am interested in molecular dynamic simulations for systems other than proteins/membranes, etc. Specifically, I want to run simulations for system like carbon nanostructures or boron-nitrogen nanostructures interacting with...
Hello, I am using Pycontact for the first time. My molecular dynamic calculation where done with the xTB software. The trajectory format is just a XYZ-like file with each frame...
Hello, I am completely new to GDrive... The first time I list the files, I only get the files, in this case only folders, in my root account. Then I...
Hello, After adding `themer: false` to a page frontmatter, nothing changed. Should I clean the cache in the site? Browser? Regards, Camps
**Describe the bug** I have a multi mode PDB with 1000 models. The file is break into individual models. PLIP run fine for 68 models but then stop in one...
Hi, I am trying to use/compile LAMMPS with QUIP. I cloned the repository and compile QUIP with mpicc and mpic++. In the final stage of linking QUIP library with LAMMPS,...
Hello @cstein , I am facing an error running FragIt. After the error, I am only getting a Python file (no PyMol or JMol files), but I don't know what...
Hello, I installed OpenBabel and python-openbabel using apt (Ubuntu 19.04). The problem is that after installing FragIt, I am getting the following error messages: Error: OpenBabel could not be loaded....