pseudocode for an spmd molecular dynamics program using mpi

... coordinate transformation transformation can be obtained, ð13Þ and inverse x x(t)=x' Fig Schematic diagram of bending by using coordinate transformation The coordinate (x,y,z) is transformed to ... curved coordinate and flat coordinate can be transformed to each other at each time step, one can transform the curved system to rectangular one, and then the PBCs can be applied (see Fig 4) After the ... The Coordinate Transformation For a tension simulation, one may view the stretch as a coordinate transformation described as x ¼ x; y ¼ y; z ¼ z: a The Jacobian and inverse Jacobian are 123 ox J...

Ngày tải lên: 22/06/2014, 00:20

... various systems comprised 3899 and 4516 SPC molecules for the agonist and the antagonist in water, respectively, and 817 and 927 Me2SO molecules for the agonist and the antagonist, respectively, corresponding ... folded conformation were observed for the two analogues For the structure calculations of MBP (74–85) in Me2SO, 98 sequential and medium-range NOEs and two long-range NOEs were used as distance restraints, ... sequential and mediumrange NOEs and two long-range NOEs were considered For the structure calculations of the Ala81MBP(74–85) analogue in Me2SO, 64 sequential and medium-range NOEs were used as distance...

Ngày tải lên: 07/03/2014, 16:20

... with decreasing force constants of 500 ˚ and 25 kcalÆ(mol A))1 Thereafter, the system was minimized without any constraint, and simulated for 60.0 ps at constant temperature of 300 K using Berendsen’s ... significant role in DNA binding for the loop connecting strands b2 and b3 in HPV-16, and for the regions close to strands b1 and b4 in BPV-1 For HPV-16, the flexibility of the loop may alter the adaptability ... Djuranovic D & Hartmann B (2005) Molecular dynamics studies on free and bound targets of the bovine papillomavirus type I e2 protein: the protein binding effect on DNA and the recognition mechanism...

Ngày tải lên: 16/03/2014, 10:20

... Regulated Ion Channels: New Avenues for Synthetic Biology; PI: Andrew Pohorille, University of California, San Francisco [Returning user, identified for 50,000 node-hours] PSCA10071P Molecular Dynamics ... Request for Proposals (RFP) for Biomolecular Simulation Time on Anton, a supercomputer specially designed and built by D.E Shaw Research (DESRES) that allows for dramatically increased molecular dynamics ... Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics, Second Round Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics, ...

Ngày tải lên: 16/03/2014, 15:20

... conformers have an RMSD in the range ˚ ˚ 4–7 A and an Rg in the range 16.5–17.7 A, while ˚ and an group conformers have an RMSD above A ˚ Rg greater than 17 A The characteristics of the group conformers ... is the region that forms strand E and part of strand F in the native structure, and is disordered in many of the simulation conformers For example, the distance Tyr90–Met73 ranges from 3.3 to ... aid the analysis, the conformers have been divided into three groups on the basis of their RMSD values Conformers in group have an ˚ ˚ RMSD less than A and an Rg less than 16.5 A Group conformers...

Ngày tải lên: 16/03/2014, 23:20

... hardware can calculate the particle force only, they cannot handle multipole and local expansions Therefore only a small fraction of the calculation procedure in the FMM can be performed on such ... FMM using a new formulation of the multipole and local expansions His method is based on the Poisson’s formulae In order to use these formulae as replacements of the multipole and local expansions, ... polynomial Here wi are constant weight values and p is the number of untruncated terms Hereafter we refer p as expansion order Anderson’s method uses Eq (1) and (2) for M2M and L2L transitions, respectively...

Ngày tải lên: 22/03/2014, 11:20

... worse than to buy Phil Picton's book Using the code OK, very briefly, I set up an SDI using inheritance from CFormView On the dialog, I added a number of text boxes for the input, and one for the ... enough for me to get satisfactory results People in shops can be very demanding, you know Besides, I suck at mental arithmetic So, on a Saturday night, I set to and wrote this rather undemanding ... to provide information back to the calling function If you are looking for more efficiency and want to keep with the principle of minimum privilege (i.e., the function being called can't interfere...

Ngày tải lên: 28/04/2014, 10:10

... Highland and Southern Region Vung Tau, 24-25 June 2003 Lan, La Pham, Hoang Xuan Quang, Vu Thi Thanh Hoan, Nguyen Viet Quoc, Nguyen Manh Hung and Nguyen Phi Dieu Huyen (2002) Insect pests and diseases ... the farmer’s normal management, and the other plot has weaver ants (using existing weaver ant colonies as much as possible) managed by the TOT trainers using the IPM program For each training session, ... experimentalists using the IPM program Acknowledgement We thank the AusAID for the financial support for this project A special thanks to people from SubPPP of Binh Thuan, Ninh Thuan, Dong Nai,...

Ngày tải lên: 21/06/2014, 05:20

... (see above) Management of the weaver ant colonies in the IPM plots After weaver ant colonies were transplanted into the IPM plots, instructions for weaver ant colony monitoring and management were ... been obtained for the preparation of cashew IPM posters These photos include insect pests, natural enemies, weaver ant behaviour, weaver ant colony transplantation and their management and the control ... Transplantation of weaver ant colonies, (5) grouping trees together to receive the transplanted ant colonies, and (6) the management of the ant colonies in the IPM plots Identification of ants on each tree...

Ngày tải lên: 21/06/2014, 06:20

... (83%) and 116 (56%) used insecticides and fungicides respectively The frequency was 2.5 times (ranging from to times) per year for insecticides, and 2.2 times (ranging from to times) per year for ... VND383,903, VND251,475 and VND1,500,250 for insecticides, fungicides and chemical fertilizers respectively For orchards grown from seeds, costs were VND367,096, VND206,722 and VND1,222,886 for insecticides, ... 56% of farmers respectively The mean frequency was 2.5 times (ranging from to times) per year for insecticides, and 2.2 times (ranging from to times) per year for fungicides It was found that...

Ngày tải lên: 21/06/2014, 06:20

... Binh and Mr Tu Mr Hien and Dr Binh Mr Quang Mr Lan and Dr Peng Dr Peng, Mr Lan and Mr Binh Mr Lan and DR Peng T3 T4 T5 T6 T7 12 T8 T9 T10 T11 T12 T13 T14 and their solutions How to use weaver ants ... teacher Mr Tu Mr Lan and Dr Peng Mr Lan and Dr Peng Mrs Lan Mrs Sau Mr Lan Mr Lan and Dr Peng Mr Lan, etc Table Training topics, topic teachers and training frequency for the second year TOT training ... species of ants, identification of weaver ant colonies, transplantation of the ants into cashew orchards, and management and maintenance of the weaver ant colonies Under the supervision of Dr...

Ngày tải lên: 21/06/2014, 06:20

... apples and nuts, and their effect on cashew yield and nut quality through comparisons between the farmer managed plots and the IPM plots and between trees with weaver ants and trees without the ants ... each ant colony during the period of tree dormancy Two weeks later and onwards after weaver ant colonies were transplanted, all the ant colonies were regularly monitored Weaver ant abundance ... paid to weaver ant colony management and no leaf fertilizers were used in the IPM plot The other management, such as baiting other ant species, weaver ant transplantation, weaver ant monitoring,...

Ngày tải lên: 21/06/2014, 06:20

... La Pham Lan Australian Organisation Charles Darwin University Australian Personnel Prof Keith Christian and Dr Renkang Peng Date commenced February 2006 Completion date (original) January 2009 ... conditions, and that the training methods, focusing on field surveys, observations, practice and discussion, were appropriate and meaningful They especially appreciated the benefits from weaver ants and ... Ninh Thuan, Binh Thuan and Binh Phuoc provinces, attended the meetings All of them were pleased with the TOT trainers’ abilities, their training methods and skills, and their understanding of...

Ngày tải lên: 21/06/2014, 06:20

... periods, and • four appendices of the guidelines for TOT and FFS trainings and for the monitoring of pest damage and weaver ant abundance An ICI photo book “The integrated cashew improvement (ICI) program ... improvement (ICI) program using weaver ants as a major component - a manual for ICI program trainers and extension officers in Vietnam As planned, the manual includes cashew botany, breeding, culture ... different growing periods, and • four appendices of guidelines for TOT and FFS training and for monitoring pest damages and weaver ant abundance (Peng et al., 2008a) 14 An ICI cashew photo book...

Ngày tải lên: 21/06/2014, 06:20

... responsible for the implementation of the IPM program, for the part of the TOT training and for the field data analyses Dr Pham Van Bien and Mr La Pham Lan are in charge of Vietnamese personnel and expenses ... Dr Pham Van Bien Australian Organisation Charles Darwin University Australian Personnel Dr Keith Christian and Dr Renkang Peng Date commenced February 2006 Completion date (original) January 2009 ... invited, and they came from plant protection departments, research institutions, universities, non-government organizations, agricultural services and rural departments, an insecticide company and...

Ngày tải lên: 21/06/2014, 06:20

... distance for each packet size and interleaver can be precomputed and stored instead of computing it for each parameter combination Therefore, it is easy for JSCC to obtain the Lagrangian cost for ... spatio-temporal transform techniques and 3D bit-plane coding [20] The spatio-temporal transform consists of 2D wavelet transform and motion compensated temporal filtering (MCTF), which provide spatial and temporal ... MAP algorithm for DBTC, as reported in [22] That means, the decoding complexity can be decreased without any significant loss of performance for DBTC by using Max-log-MAP algorithm For this reason,...

Ngày tải lên: 22/06/2014, 19:20

... group-specific power spectra provides an estimate of group-specific model parameters and their asymptotic gaussian variances and covariances suitable for a discriminant analysis and classification of spectra ... summer of 1996 (July 3rd and August 8th) by clipping a midcrown branch from 24 dominant and codominant balsam fir trees in central Newfoundland, Canada (48° 41’42’’ N and 56° 36’ 21’’ W) The trees ... discriminant analysis, and density estimation, J Am Stat Assoc 97 (2002) 611– 631 Fuentes D.A., Gamon J.A., Qiu H.L., Sims D.A., Roberts D.A., Mapping Canadian boreal forest vegetation using pigment and...

Ngày tải lên: 08/08/2014, 01:22

... the adoption and effective use of worksite wellness programs; and the translational model can be validated and manipulated in this and other settings to better understand and make translation more ... observations, and we will continue to record and log any assistance required The translation literature also suggests that change agents /program champions may have key abilities to influence translation ... change, and climate (clarity of mission and goals, cohesiveness, stress, and openness to change) Data analysis Quantitative data In general this analysis will use SPSS (SPSS, Chicago, IL) and...

Ngày tải lên: 10/08/2014, 10:23

... PC: Transfusion rates vary significantly amongst Canadian medical centres Can J Anesth 2005, 52(6):581-590 Carson JL, Terrin ML, Magaziner J: Anemia and postoperative rehabilitation Can J Anesth ... promote the safe and appropriate use of blood The Canadian Blood Services (CBS) performs many similar functions for nine provinces and three territories in Canada Both the NHSBT and the CBS work ... of clinicians in each country intensive/critical care physicians and neonatal physicians in the UK and intensive/critical care physicians and orthopaedic surgeons in Canada Physicians in intensive...

Ngày tải lên: 11/08/2014, 05:21