Previous Thread
Next Thread
Print Thread
Joined: Jul 2004
Posts: 165
B
Forum Member
OP Offline
Forum Member
B
Joined: Jul 2004
Posts: 165
Dear CHARMMer,

can we now simulate the lipid bilayer (with the charmm FF) using NPT ensemble and ORTHorhombic lattice?

thank you

Joined: Sep 2003
Posts: 8,596
Likes: 12
rmv Online Content
Forum Member
Online Content
Forum Member
Joined: Sep 2003
Posts: 8,596
Likes: 12
With the new C36 lipid force field, simulations can be run in the NPT ensemble. However, it is still a bad idea to use lattice types which are not symmetric in the xy plane. With ORTHorhombic, there is still the real possibility of a collapse along either the x or y axis, which is independent of the force field used. The prisms, either TETRagonal or HEXAgonal, remain the best choices; most of our work has been with the TETRagonal lattice.


Rick Venable
computational chemist


Moderated by  lennart, rmv 

Link Copied to Clipboard
Powered by UBB.threads™ PHP Forum Software 7.7.5
(Release build 20201027)
Responsive Width:

PHP: 7.3.31-1~deb10u1 Page Time: 0.005s Queries: 18 (0.003s) Memory: 0.7274 MB (Peak: 0.7671 MB) Data Comp: Off Server Time: 2022-05-25 13:00:51 UTC
Valid HTML 5 and Valid CSS