Search Results for "phi"

This tool is an integrated graphical interface that simplifies molecular dynamics simulations using Gromacs. It provides a structured, tab-based environment to set up, execute, and analyze simulations data without complex command-line operations. The software automates tasks such as topology generation, solvation, ion addition, minimization, equilibration, and production runs while executing GROMACS commands in the background. Built-in monitoring tracks CPU, RAM, and disk usage to ensure...

The first parallel and distributed library for pairwise correlation/dependence computation on Intel Xeon Phi clusters. This library is written in C++ template classes and achieves high speed by exploring the SIMD-instruction-level and thread-level parallelism within Xeon Phis as well as accelerator-level parallelism among multiple Xeon Phis. To facilitate balanced workload distribution, we have proposed a general framework for symmetric all-pairs computation by building provable bijective functions between job identifier and coordinate space for the first time.

The first parallel Smith-Waterman algorithm exploiting Intel Xeon Phi clusters to accelerate the alignment of long DNA sequences. This algorithm is written in C++ (with a set of SIMD intrinsic extensions), OpenMP and MPI. The performance evaluation revealed that our algorithm achieves very stable performance, and yields a performance of up to 30.1 GCUPS on a single Xeon Phi and up to 111.4 GCUPS on four Xeon Phis sharing a host.

The first parallel algorithm to accelerate the Smith-Waterman protein database search on shared-host multiple Intel Xeon Phi coprocessors. By searching against the UniProtKB/TrEMBL database, SWAPHI achieves a performance of up to 58.8 billion cell updates per second (GCUPS) on a single Xeon Phi and up to 228.4 GCUPS on four Xeon Phis.

...Evaluate statistical distributions of internal variables: a. single variable distributions (including the most relevant in the atomistic representation, e.g. PHI and PSI and a number of those for the Cα based representation) b. two variables correlations (including the PHI-PSI Ramachandran map and its equivalent in the Cα based representation) c. three variables correlations