[ghemical-devel] periodic engine question

[Tommi Hassinen]

Hello,

which parameters you mean? Some parameters (the periodic box size parameters for example) you can choose freely.
The other parameters related to periodic boxes and molecular dynamics are set into safe default values.

Regards,
Tommi

___________________
From: ghemical-devel-bounces at bioinformatics.org [ghemical-devel-bounces at bioinformatics.org] On Behalf Of James Towey [pyjjt at leeds.ac.uk]
Sent: Thursday, July 15, 2010 11:43 AM
To: ghemical-devel at bioinformatics.org
Subject: [ghemical-devel] periodic engine question

Hi All

Is there any chance you could help me out with a question about Ghemical 2.98...

I have used the all molecular mechanics setup "periodic engine (minimum image model); default mim" to produce a model that I then fitted to neutron diffraction data.

Can someone tell me where the values for the parameters come from?

Best wishes,
James Towey

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