Returning original atom coordinates after sampling
29 Mar
2022
29 Mar
'22
9:50 a.m.
Hi there,
Is there any way that IMP returns the original atomic coordinates after sampling?
Thanks!
Altair
29 Mar
29 Mar
2:43 p.m.
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.ht...
Ben
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"It is a capital mistake to theorize before one has data."
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Altair Hernández -
Ben Webb