CHARMM Development Project
Posted By: mzzt Structure Factors - 08/17/07 01:01 PM
Dear All,

I wish to calculate the neutron and x-ray structure factors for my trajectory files as is reported in "Experimental Validation of Molecular dynamics simulations in lipid bilayers: A new Approach, Biophys J, 2005".

I am unable to understand the approach that is followed to write the program using charmm.

I shall be thankful if someone could kindly help me in this regard.

Posted By: lennart Re: Structure Factors - 08/17/07 02:44 PM
You have to write your own program, CHARMM does not do this calculation directly as far as I know.
Posted By: rmv Re: Structure Factors - 08/17/07 04:13 PM
You may wish to try contacting the authors of the paper.
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