Materials Studio 3.2 Update

The following patches are available for the Materials Studio 3.2 release.

1. Incorrect Forcite nonbond energies

For non-periodic systems with 99 atoms or less Forcite may return incorrect values for the non-bond energies. This will occur if the cutoff is less than half the largest inter-atomic distance. For the default cutoff of 12.5 Angstroms, most systems will be unaffected by this problem, but to exclude the possibility of inaccurate energy calculations, we advise this issue be addressed by making the following change:

  • For each installed Gateway locate the "Data" folder. (On Irix and Linux systems folder should be read as directory.) The "Data" folder will be in the same folder as that containing the "Gateway" folder. (On Windows this will typically be in the "C:\Program Files\Accelrys\MS Modeling 3.2" folder.)
  • The "Data" folder will contain a folder called "Components". Change to the folder "Components\State".
  • Find the file "SMFFServer.ClassicalEnergyState.xml", rename this file (e.g. to "SMFFServer.ClassicalEnergyState.xml_old") and replace it with the zip file that you can be downloaded here »

This issue will be addressed in Materials Studio 4.0.

2. Incorrect Polymorph partial charges

In some situations, we have found that Polymorph incorrectly re-assigns partial charges on the output crystal structures after a packing calculation. This only occurs if "Assign motion groups automatically" has been used to define the motion groups and usually results in very obvious distortions of the resulting structures.

Use 'Create motion groups from selected atoms' to define motion groups. Do not use the automatic assignment.

In case that the crystal has more than one molecule per asymmetric unit, build each molecule in a separate document. Manually assign the motion group for each molecule as described above. It is important that the motion groups are defined before the molecule is copied into the Polymorph input document.

Create a new document to hold the Polymorph input. Copy the molecules forming the asymmetric unit (with motion groups already defined) into the Polymorph input document. If the same molecule is present multiple times, repeat the copy operation.

Perform a short packing run and verify that the partial charges are correct. There is no dependency on the space group. Perform a final validation of the charges at the end of prediction run.

This issue will be addressed in Materials Studio 4.0.