Available Science Applications¶
The following codes have been optimized to run on Tahoma and the consulting
staff have written submission scripts (located in
/home/scicons/tahoma/bin/) for most applications to facilitate setting
up Tahoma jobs for these codes.
Running jobs are subject to the limits set within our Job Policy.
Biology and Bioinformatics¶
Diamond can be used for high-throughput DNA or protein sequence alignment and database searches analogous to BLAST.
HMMer / MaxRebo¶
MaxRebo is tool developed at PNNL to perform high-throughput HMMer searches against hidden Markov model libraries of protein families. The available HMM libraries are: Pfam, TIGRFAM, dbCAN, FOAM, and PhyloFacts. The input sequence data can be protein or DNA sequences (DNA sequences will be translated).
Environmental and Hydrological¶
Classical Molecular Dynamics¶
LAMMPS can be used to model solid-state materials (metals, semiconductors) and soft matter (biomolecules, polymers) and coarse-grained or mesoscopic systems.
ADF is a quantum chemistry software package based on Density Functional Theory (DFT). It consists of the molecular DFT code ADF, the periodic DFT code BAND, and the post-ADF COSMO-RS program for liquid thermodynamics, as well as graphical interfaces for these engines and source code for ADF and BAND.
Users need to provide their own license for ADF. Once we have proof of your ownership, we will make ADF available to you.
Molpro is a complete system of ab initio programs for molecular electronic structure calculations. As distinct from other commonly used quantum chemistry packages, the emphasis is on highly accurate computations, with extensive treatment of the electron correlation problem through the multiconfiguration-reference CI, coupled cluster and associated methods.
NWChem is a scalable computational Chemistry software actively developed and maintained by the EMSL staff.
submit_nwchem submit_nwchem7.0.1 submit_nwchem7.0.2
VAMP/VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The approach implemented in VAMP/VASP is based on a finite-temperature local-density approximation (with the free energy as variational quantity) and an exact evaluation of the instantaneous electronic ground state at each MD-step using efficient matrix diagonalization schemes and an efficient Pulay mixing.
submit_vasp submit_vasp4 submit_vasp4_so submit_vasp5 submit_vasp5_so submit_vasp5_ts
Users need to provide their own license for VASP. Once we have proof of your ownership, we will make VASP available to you.