Pricing Structure

Cepos applications such as ParaSurf™ use a token licensing system. One application per token may run at any one time. CeposLM™ is installed on a central license server that must be available to all licensed users. (This may be your PC hardrive if you only have a single-user license).

Industrial Licenses
Industrial licenses include full support, maintenance and annual upgrades.

Academic Licenses
Academic licenses do not include support or upgrades.
Academic sales are only possible via Internet or by Fax.

ParaSurf™ Pricing Guide Prices are for software leasing for one year.

No. of Tokens	Industrial	Academic
1	£10,000	£1000
2	£15,000	£1500
4	£20,000	£2000
8	£25,000	£2500
16	£30,000	£3000
32	£35,000	£3500
64	£40,000	£4000
128	£45,000	£4500
Unlimited	£50,000	£5000

Ordering ParaSurf™

To order ParaSurf™ please use one of the following forms:

User Manuals for ParaSurf™

Available as a download in pdf format.

About ParaSurf™

ParaSurf™ is the basis module that uses output from a semi-empirical molecular orbital program like Cepos Mopac 6 or VAMP to construct molecular surfaces and calculate local properties and discriptors. Surfaces may be generated by shrink-wrap or marching-cube algorithms and the former may be fit to a spherical harmonic series. ParaSurf™ was originally introduced in 2005.

ParaSurf™ can also generate local enthalpies and free energies of solvation and integrate them over the entire molecular surface. The application has the ability to read Surface-Integral Model (SIM) files that allow it to calculate properties such as the enthalpy and free energy of hydration plus the free energies of solvation in n-octanol and chloroform.

ParaSurf™ 10 released

ParaSurf’10™ has been enhanced relative to its predecessor in order to provide improved flexibility and a more comprehensive range of descriptors and features. The changes are outlined below:

Local electron affinity for AM1* and other Hamiltonians with d-orbitals as polarization functions
Calculating the local electron affinity with AM1* led to spurious results with ParaSurf’09™ because the d-polarization functions dominated the summation. A new technique has been introduced to fix this problem in ParaSurf’10™. A new command-line option requests that the local electron affinity be calculated exactly as in ParaSurf’09™ to ensure continuity.

The PM6 Hamiltonian
ParaSurf’10™ can be used with PM6. This was also the case with parSurf’09 if the post-release Vhamil.par file were used. PM6 is available for 70 elements.

Second generation surface-integral models; local hydrophobicity
The binned surface descriptors for local hydrophobicity and the logP_OW models associated with them are now available in ParaSurf’10™. The descriptors can be written to a comma-separated table for model generation.

Molecular Fragments
ParaSurf’10™ can now divide molecules up into predefined fragments and output their surfaces and the descriptors derived from them.

Atom-centered descriptors
Since ParaSurf’09™ release B1, ParaSurf™ has been able to calculate and output a new series of descriptors that relate to the properties of single atoms. These properties have proven to be useful in models of H-bonding and chemical reactivity.