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Express Licensing Express licensing from UCL Business
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Product Specification

DMACRYS models crystals of rigid molecules, allowing lattice energy minimization and the calculation of second derivative properties.

Product Description

DMACRYS is a software programme to model perfect crystals of rigid polyatomic molecules, allowing lattice energy minimization and calculation of second derivative properties including the elastic tensor and lattice modes. DMACRYS is designed to use anisotropic atom-atom model intermolecular potentials, particularly distributed multipole electrostatic models. It can also handle a range of other potentials that are being developed for organic molecules, including the foreshortening of bonds to hydrogen of the Williams01 potential. The latest version 2.0.8 models larger molecules and unit cells more efficiently.

The distribution includes the input file processing package NEIGHCRYS, a test-suite with harness and notes, and some utility scripts. Further information, including links to the manuals are on http://www.chem.ucl.ac.uk/cposs/dmacrys/index.html

Training may be required, and this can be organised with the program author through our partner organisation UCL Consultants Ltd. For information on rates and availability, please contact them on 020 7679 9794 or info@uclconsultants.com, quoting "XIP product DMACRYS"

Product Requirements

DMACRYS has been tested on the following hardware and software and this represents our approved list.

Intel xeon x86_64 processor running Linux operating system version 2.6.11 using ifort FORTRAN compiler version 8.1.

ther hardware/software combinations have been used successfully and there is no reason why the codes should not run on other systems.

Compiler issues

Some older versions of the g95 compiler have errors in compiling statements such as

LOGICAL CORSH2, CORSH1
INTEGER ISUP2,KSUP2
CORSH2 = CORSH1.AND.ISUP2.EQ.KSUP2

The logical variable is set incorrectly and this causes the program to execute a section of code that it should not be able to reach later on, resulting in an attempt to address an element out of the bounds of an array. This will only cause the program to stop if array bounds checking is switched on at compilation. It appears that if array bounds checking is off the program does produce the correct result, but this cannot be guaranteed. This is not a problem for ifort or newer versions of g95 (version 9.0 and 9.1 work).

DMACRYS 2.08

Energy minimization package to simulate rigid molecules with multipoles

OPTIONS
Please check carefully that the terms you select correspond to your intended use of the product.

DMACRYS site licence 1.02

For internal commercial research use. Does not allow use on behalf of a third party.

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Further details
Term: perpetual (does not require renewal)
Seats: n/a

Price excl. VAT: £10000.00

UK Academic Licence DMACRYS 1.03

Non-commercial academic research use by UK academics only - distribution or copying not permitted.

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Further details
Term: perpetual (does not require renewal)
Seats: n/a

Price excl. VAT: Free of charge

Non-UK Academic Licence DMACRYS 1.02

Non-commercial academic research use by non-UK academics only - distribution or copying not permitted.

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Further details
Term: perpetual (does not require renewal)
Seats: n/a

Price excl. VAT: £2000.00

Non-commercial Research Licence DMACRYS 1.01

Non-commercial internal research use only by for-profit organisations - distribution not permitted.

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Further details
Term: 24 months
Seats: n/a

Price excl. VAT: P.O.A. (price on application)

Please contact us before adding this licence to your basket.