Standard LJ parameters used for Argon simulations (ref: A. Rahman's work)
epsilon = 0.238 kcal/mol
sigma = 3.4 A
These non-bonded parameters should be specified in the NAMD parameter file as follows (use -epsilon and 2^(1/6)*sigma/2 (or 1.12246204831*sigma/2) format):
!Argon
AR 0.000000 -0.238000 1.908100 ! comment
epsilon = 0.238 kcal/mol
sigma = 3.4 A
These non-bonded parameters should be specified in the NAMD parameter file as follows (use -epsilon and 2^(1/6)*sigma/2 (or 1.12246204831*sigma/2) format):
!Argon
AR 0.000000 -0.238000 1.908100 ! comment
No comments:
Post a Comment