OOMPAA -- Object-oriented model for probing assemblages of atoms. An object-oriented library is presented for building molecular-modeling software. This library allows the user to treat individual components of molecules as C++ objects, and provides various templated lists and vector classes for manipulating these objects. Other utilities, such as minimizers and integrators, are continually being added to the body of code. Performance is a key consideration; the performance of simple benchmarks is comparable to that of hand-coded Fortran.
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References in zbMATH (referenced in 4 articles , 1 standard article )
Showing results 1 to 4 of 4.
- Matthey, Thierry; Cickovski, Trevor; Hampton, Scott; Ko, Alice; Ma, Qun; Nyerges, Matthew; Raeder, Troy; Slabach, Thomas; Izaguirre, Jesús A.: ProtoMol, an object-oriented framework for prototyping novel algorithms for molecular dynamics (2004)
- Izaguirre, Jesús A.; Ma, Qun; Matthey, Thierry; Willcock, Jeremiah; Slabach, Thomas; Moore, Branden; Viamontes, George: Overcoming instabilities in Verlet-I/r-RESPA with the mollified impulse method (2002)
- Tuckerman, Mark E.; Yarne, D. A.; Samuelson, Shane O.; Hughes, Adam L.; Martyna, Glenn J.: Exploiting multiple levels of parallelism in molecular dynamics based calculations via modern techniques and software paradigms on distributed memory computers (2000)
- Huber, Gary A.; McCammon, J. Andrew: OOMPAA -- Object-oriented model for probing assemblages of atoms (1999)