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Re: [IMP-users] Returning original atom coordinates after sampling



On 3/29/22 9:50 AM, Altair Hernández wrote:
Is there any way that IMP returns the original atomic coordinates after sampling?

You can store the configuration before sampling in an IMP::Configuration object (or write it out as PDB/mmCIF/RMF) then restore the configuration (or read the file back in) afterwards. See also https://integrativemodeling.org/nightly/doc/ref/classIMP_1_1Configuration.html

	Ben
--
                      https://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
	- Sir Arthur Conan Doyle