Dear Imp-Users,
I am trying to model a complex using IMP however, I can't use the older IMP on a server. My problem is that when I try to change to using BuildSystem, my simulation fails.
I attach, the original modeling.py and the new modeling.py with the two inputs.
Can you help me how to fix this?
Best regards, Marcell Miski Ph.D. Student PPCU FIT BP HU
On 9/25/19 5:24 AM, Marcell Miski wrote: > I am trying to model a complex using IMP however, I can't use the older > IMP on a server. My problem is that when I try to change to using > BuildSystem, my simulation fails.
Can you give us a clue as to what the error might be?
Ben
yes, I took a screenshot of the error message. It seems something about the CrossLinking doesn't work. [image: image.png]
Thanks for the fast response. Marcell Miski Ph.D. PPCU FIT BP HU
Ben Webb ben@salilab.org ezt írta (időpont: 2019. szept. 25., Sze, 19:32):
> On 9/25/19 5:24 AM, Marcell Miski wrote: > > I am trying to model a complex using IMP however, I can't use the older > > IMP on a server. My problem is that when I try to change to using > > BuildSystem, my simulation fails. > > Can you give us a clue as to what the error might be? > > Ben > -- > ben@salilab.org https://salilab.org/~ben/ > "It is a capital mistake to theorize before one has data." > - Sir Arthur Conan Doyle >
On 9/25/19 10:47 AM, Marcell Miski wrote: > yes, I took a screenshot of the error message. It seems something about > the CrossLinking doesn't work.
You passed an incorrect value for the crosslink_restraints parameter to the IMP.pmi.macros.ReplicaExchange0 class. This should be a list of restraints, e.g. [xl2], not a single restraint, e.g. xl2.
Ben
Thank you for the clarification saved me plenty of time. Now it works.
Best wishes, Marcell Miski PPCU FIT BP HU
Ben Webb ben@salilab.org ezt írta (időpont: 2019. szept. 27., P, 1:07):
> On 9/25/19 10:47 AM, Marcell Miski wrote: > > yes, I took a screenshot of the error message. It seems something about > > the CrossLinking doesn't work. > > You passed an incorrect value for the crosslink_restraints parameter to > the IMP.pmi.macros.ReplicaExchange0 class. This should be a list of > restraints, e.g. [xl2], not a single restraint, e.g. xl2. > > Ben > -- > ben@salilab.org https://salilab.org/~ben/ > "It is a capital mistake to theorize before one has data." > - Sir Arthur Conan Doyle >
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Ben Webb -
Marcell Miski