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Miscellaneous items => Users' contributions => Topic started by: aleksandrak on November 25, 2013, 10:40:22 am

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Title: DNA conformational energy components
Post by: aleksandrak on November 25, 2013, 10:40:22 am

Hello,

I have noticed that the components of deformation energy printed in the deform_energy program output DO NOT sum up to the total energy value.

Can it be solved?
Thank you!!

Title: Re: DNA conformational energy components
Post by: aleksandrak on November 25, 2013, 12:51:47 pm

OK, I have figured it out. As components we can only see ii terms (no cross terms). I will try to make the code to output the total per parameter though I am not C familiar.
thank you!

Title: Re: DNA conformational energy components
Post by: xiangjun on November 25, 2013, 01:58:57 pm

Thanks for posting you question on the 3DNA Forum, and I am glad to see that you have solved your own problem.

As its name implies, the "Users' contributions" section is not part of the 3DNA distribution. It is made possible and maintained (if any) by enthusiastic users like you.

Thanks,

Xiang-Jun

Funded by the NIH R24GM153869 grant on X3DNA-DSSR, an NIGMS National Resource for Structural Bioinformatics of Nucleic Acids

Created and maintained by Dr. Xiang-Jun Lu, Department of Biological Sciences, Columbia University