Linear virtual sites with fixed distance - Redmine #2451
In the Charmm force field linear virtual site are use for halogens to
model halogen bonding. By design the distance between vsite particle and
halogen atom is fixed at
CL-v: 0.016 nm,
BR-v: 0.019 nm, and
I-v: 0.022 nm
The present virtual_site2 does not support this since the position of the vsite is relative to two atoms and hence the distance can fluctuate. Here the proposal is make an additional virtual_site (type 2) with fixed distance to the halogen.
(from redmine: issue id 2451, created on 2018-03-14 by dspoel, closed on 2018-09-24)
- Changesets:
- Revision b766e6eb by Berk Hess on 2019-09-16T10:47:21Z:
Add virtual site type 2FD
Fixes #2451
Change-Id: Ide9dcd829284567010435ed5cfb55194aed12dcf