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ELNeDyn remove elastic constraints from select residues
- drewaight
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3 years 4 months ago #8775
by drewaight
ELNeDyn remove elastic constraints from select residues was created by drewaight
Hello All,
I have been forging ahead with learning Martini CG using the tutorials and have to say that I am getting good results compared to Full-Atom simulations. I am wondering if it is facile to turn off the elastic network for select residues, and if so could someone give me a basic rundown of the best way to do this?
In short I am simulating Fab domains and would like to release the elastic constraints (RUBBER_FC ?) on the CDR loop sequences and hopefully increase the sampling diversity (from the "crystal structure" model) in these regions. Thanks for a wonderful program and your help!
Drew
I have been forging ahead with learning Martini CG using the tutorials and have to say that I am getting good results compared to Full-Atom simulations. I am wondering if it is facile to turn off the elastic network for select residues, and if so could someone give me a basic rundown of the best way to do this?
In short I am simulating Fab domains and would like to release the elastic constraints (RUBBER_FC ?) on the CDR loop sequences and hopefully increase the sampling diversity (from the "crystal structure" model) in these regions. Thanks for a wonderful program and your help!
Drew
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- riccardo
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2 years 9 months ago #9044
by riccardo
Replied by riccardo on topic ELNeDyn remove elastic constraints from select residues
Sorry for the very slow reply. I think the only way to do this is manually (that is, open the itp file and remove all the elastic bonds between the residues of interest).
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