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alanwilter / acpype

OFFICIAL: AnteChamber PYthon Parser interfacE
https://alanwilter.github.io/acpype/
GNU General Public License v3.0
201 stars 46 forks source link

Not able to generate charmm output #14

Closed bhargavchava97 closed 4 years ago

bhargavchava97 commented 4 years ago

Hello there,

According to the documentation, this code should be able to generate charmm files. However, I am not able to see any charmm related file in the .acpype folder. Are there any dependencies needed to generate charmm output?

P.S. This is an excellent tool to extract amber ff parameters and it would be even more awesome if it could output lammps related data. Thanks for your efforts.

lkagami commented 4 years ago

Hi, How did you install acpype? Thanks, Luciano

bhargavchava97 commented 4 years ago

Hi, How did you install acpype? Thanks, Luciano

You probably need to install antechamber first. To install acpype, open the acpype folder in shell and type this command ln -s $PWD/acpype.py /usr/local/bin/acpype. This is all explained in the README file.

lkagami commented 4 years ago

This is the problem, the versions for Ambertools above 18 are without the charmmgen function. My suggestion is to delete your ambertools folder, remove the path in .bashrc, also remove /usr /local/bin /acpype. After install using the pip command: pip install git+https: //github.com/alanwilter/acpype.git Thank you so much for use Acpype. Bests, Luciano

bhargavchava97 commented 4 years ago

I will try that.

Thank you