Groups keyboard shortcuts have been updated
Dismiss
See shortcuts

WESTPA _OPENMM_2D

14 views
Skip to first unread message

anando...@gmail.com

unread,
Dec 16, 2024, 1:36:15 PM12/16/24
to westpa-users
Hello guys, 
Has anyone worked with OpenMM + WESTPA with the chignolin protein?

Jeremy Leung

unread,
Dec 16, 2024, 1:58:15 PM12/16/24
to westpa-users
Hi Anand,

As far as I know, no one worked on that specific configuration. But I suspect it'll be quite easy to switch over given the tools for Amber Force Fields on OpenMM and there are simulation setups for Chignolin on Amber. You can follow the set up for NaCl in Tutorial 7.1 for an OpenMM example. Do note the force field used in that example is ff14SB-onlysc (which is probably different from the plain ff14SB included in OpenMM).

If you encounter any problems, feel free to post them here.

Best,

Jeremy L.

---
Jeremy M. G. Leung
PhD Candidate, Chemistry
Graduate Student Researcher, Chemistry (Chong Lab)
University of Pittsburgh | 219 Parkman Avenue, Pittsburgh, PA 15260


Reply all
Reply to author
Forward
0 new messages