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Re: [modeller_usage] hydrogen bonds with water at the interface



On 6/15/17 4:13 AM, bcuevas wrote:
I am using Modeller to include mutations in the interface of protein-protein complexes. One of the crucial parts of my work here is to characterize and improve the available methods including water at the interface, and I wanted to use the restraints related with hydrogen bond energy since I think they are very important in this.
Modeller doesn't include any restraints for hydrogen bonding, or model 
water explicitly for that matter. The assumption is that the template 
structure already contains this information, so the homology-derived 
restraints will implicitly take care of this in the output model.
However, I can not find in the documentation how to use the Physical.h_bonds as a restraint, since I don't know how this energy function is defined and what is its input.
The various physical.* types are just groups or bins into which you can 
place restraints, for easier reporting - they're not restraints 
themselves. I think the only place physical.h_bonds is used in Modeller 
is for alpha-helix restraints:
https://salilab.org/modeller/9.18/manual/node227.html

	Ben Webb, Modeller Caretaker
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