Paper Citing NAMD - Abstract
Schlick, T.; Skeel, R.D.; Brunger, A.T.; Kale, L.V.; Board, J.A.; Hermans, J.; Schulten, K.
Algorithmic challenges in computational molecular biophysics
JOURNAL OF COMPUTATIONAL PHYSICS, 151:9-48, MAY 1 1999
A perspective of biomolecular simulations today is given, with illustrative applications and an emphasis on algorithmic challenges, as reflected by the work of a multidisciplinary team of investigators from five institutions. Included are overviews and recent descriptions of algorithmic work in long-time integration for molecular dynamics; fast electrostatic evaluation; crystallographic refinement approaches; and implementation of large, computation-intensive programs on modem architectures. Expected future developments of the field are also discussed, (C) 1999 Academic Press.
