Construct the Hessian Matrix

Description

The Hessian matrix is computed using the interaction matrix, the contact map, and the coordinate differences.

Usage

build.hess(cm, im, deltas)

Arguments

Details

For a sequence of length n a 3n \times 3n matrix is computed. Only if amino acids are in contact (cm entry equals 1) values for the Hessian matrix are computed as proposed in Hamacher (2006). If amino acids are not in contact their respective matrix entries equal 0. Values for amino acids in contact depend on coordinate differences and interaction strengths.

Value

Return value is the Hessian Matrix.

Author(s)

Franziska Hoffgaard

References

Hamacher (2006) Journal of Chemical Theory and Computation 2, 873–878.

See Also

build.interact, build.contacts

Results