Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Exact and efficient calculation of derivatives of Lagrange multipliers
  for molecular dynamic simulations of biological molecules   In the simulation of biological molecules, it is customary to impose
constraints on the fastest degrees of freedom to increase the time step. The
evaluation of the involved constraint forces must be performed in an efficient
manner, for otherwise it would be a bottleneck in the calculations; for this
reason, linearly-scaling calculation methods have become widely used. If
integrators of order higher than 2 (e.g. Gear predictor-corrector methods) are
used to find the trajectories of atoms, the derivatives of the forces on atoms
with respect to the time also need to be calculated, which includes the
derivatives of constraint forces. In this letter we prove that such calculation
can be analytically performed with linearly scaling numerical complexity
(O(Nc), being Nc the number of constraints). This ensures the feasibility of
constrained molecular dynamics calculations with high-order integrators.

28
The categories of this paper are: alg-geom
27
The categories of this paper are: comp-gas
25
The categories of this paper are: patt-sol
32
The categories of this paper are: atom-ph
16
The categories of this paper are: stat
15
The categories of this paper are: nucl-ex
33
The categories of this paper are: plasm-ph
35
The categories of this paper are: mtrl-th
21
The categories of this paper are: adap-org
23
The categories of this paper are: solv-int
11
The categories of this paper are: hep-lat
8
The categories of this paper are: hep-ex
7
The categories of this paper are: hep-th
30
The categories of this paper are: q-alg
19
The categories of this paper are: eess
34
The categories of this paper are: chem-ph