Re: [IMP-users] extracting distance from CrossLinkingMassSpectrometryRestraint with state ambiguity
To: Ben Webb <>, Help and discussion for users of IMP <>
Subject: Re: [IMP-users] extracting distance from CrossLinkingMassSpectrometryRestraint with state ambiguity
From: Andrea Graziadei <>
Date: Fri, 16 Jul 2021 07:59:11 +0200
Thats right - but instead of returning the shortest distance between the two, it returns the distance corresponding to the latest state to be added. This makes crosslink violation analysis (and distance-based model filtering) pretty difficult...
On 7/2/21 6:37 AM, Andrea Graziadei wrote:
> I am modeling a multistate system in PMI using
> CrossLinkingMassSpectrometryRestraint in imp-2.15, and trying to
> adapt imp-sampcon for the purpose.
...
> After running replica exchange, i am trying to extract distances for
> my crosslinks (in theory 2 per protein copy, one in state 0 and one in
> state 1).
If I'm understanding your setup correctly, each crosslink need only be
satisfied by one of the two states, so you would only get one distance.