Hello, I have come across the PLUMED plugin for OpenMM on the web and would like to use it in order to avoid Amber. Is there documentation somewhere for using the plugin?
Thank you!
Joe
Using the PLUMED plugin with OpenMM
- Peter Eastman
- Posts: 2588
- Joined: Thu Aug 09, 2007 1:25 pm
Re: Using the PLUMED plugin with OpenMM
The installation instructions are at https://github.com/peastman/openmm-plumed. As far as using it, there's very little to say, and the usage is documented in the header file at https://github.com/peastman/openmm-plum ... medForce.h. You create a PlumedForce object, passing the Plumed script to the constructor as a string. That's it.
Peter
Peter
- Joe Napoli
- Posts: 23
- Joined: Fri Aug 09, 2013 12:09 pm
Re: Using the PLUMED plugin with OpenMM
Ah, perfect, sorry I missed that. Thanks, Peter!
-Joe
-Joe
- Joe Napoli
- Posts: 23
- Joined: Fri Aug 09, 2013 12:09 pm
Re: Using the PLUMED plugin with OpenMM
Hi Peter,
Can this be done within a Python script?
Thanks,
Joe
Can this be done within a Python script?
Thanks,
Joe