This service constructs an SBMD Boundary potential for use in CHARMM.
Upon completion a new SBMD Boundary Potential file will appear as a link in the window. Simply click on the link to download the file.
Please note that papers resulting from the use of the SBMD methodology in CHARMM should acknowledge the primary references:
CL Brooks, III and M Karplus
Deformable stochastic boundaries in molecular dynamics
J Chem Phys, 1983, 79 (12), 6312-25.
A Brunger, CL Brooks, III and M Karplus
Stochastic boundary conditions for molecular dynamics simulations of ST2 water
Chem Phys Lett, 1984, 105 (5), 495-500. |
