Apparatus for generating a constraint condition in a molecular d

Details Apparatus for generating a constraint condition in a molecular d Apparatus for generating a constraint condition in a molecular d

1992-11-27

1995-09-05

Ramirez, Ellis B.

Boots, shoes, and leggings

364578, G06F 1750

Patent

active

054484987

ABSTRACT:
A constraint condition generating apparatus generates a constraint condition which should be output to a molecular dynamics simulator for simulating a behavior of a molecule based on a molecular dynamics method under the constraint condition for freezing a part of the degree of freedom within the molecule. This apparatus comprises bond constraint condition setting and releasing unit for setting a bond constraint list comprising the number of two atoms whose bond are to be constrained and a bonding distance between two atoms, and for releasing the constraint of the bond of two atoms, angle constraint condition setting and releasing means for setting an angle constraint condition including a bonding distance between two atoms which are not common and for releasing a part of angle constraint condition in accordance with a designation by a user; and a torsion constraint condition setting and releasing unit for setting a torsion constraint condition including a bonding distance between two atoms which are not common, and for releasing a part of a constraint condition in accordance with a designation by a user.

REFERENCES:
patent: 5241470 (1993-08-01), Lee et al.
patent: 5260882 (1993-11-01), Blanco et al.
IBM Systems Journal, vol. 28, No. 4, 1989, Armonk, N.Y. "Designing Molecules and Crystals by Computer", A. Koide, pp. 613-627.
Witten; "Computation Medicine, Frankenstein in the Machines"; IEEE 1991.
Weiner; "Parallel Processing and Computational Chemistry. " IEEE 1989.

Affiliated with

Also associated with

Rating

Apparatus for generating a constraint condition in a molecular d does not yet have a rating. At this time, there are no reviews or comments for this patent.

If you have personal experience with Apparatus for generating a constraint condition in a molecular d, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Apparatus for generating a constraint condition in a molecular d will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFUS-PAI-O-478120