CHARMM Development Project Forums User Discussion & Questions Setup, I/O, and Basic questions npt lipid ORTHorhombic lattice

Dear CHARMMer,

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

thank you

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.