Restraints in SASREF

Global minimization programs: SASREF, CORAL, BUNCH, GLOBSYMM
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art
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Joined: 2010.07.27 23:35
Location: UC Berkeley

Restraints in SASREF

#1 Post by art » 2010.11.24 22:20

Hi everyone,

Is there a way to specify a minimum distance restraint in SASREF? At this point, the only available restraints I can find are maximum restraints, e.g. the two atoms cannot be more than 10 A apart. What if I want to make sure the atoms can only be between 5 and 15 A apart? I.e. no less than 5, no more than 15? Is there a way to do that in SASREF?

Am I missing something? Any insight on this would be hugely appreciated.

Art

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Hayds
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#2 Post by Hayds » 2010.11.25 10:51

Hi Art,

you should be able to use the following in your contacts.cnd file:

drng 10 12
1 15 15 2 45 45

where drng defines a distance-range for the contacts and in this case the range is between 10 and 12 angstroms, between CA of residue 15 of subunit 1 and CA 45 of subunit 2.

Give it a try and let us know if it works. It is possible that this feature was not included in the released SASREF package.

Cheers,

Haydyn

art
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Joined: 2010.07.27 23:35
Location: UC Berkeley

Restraints in SASREF

#3 Post by art » 2010.12.03 20:18

Hi Haydyn

Thanks for the suggestion, the command appears to work in the version of SASREF (SASREF06) we have installed. Which leads to my next question: what other restraints are available on SASREF that aren't documented? I'm experimenting a lot with it, and it would help to know what kind of tools I have at my disposal.

Thanks!
Art

rubenmartinez
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#4 Post by rubenmartinez » 2012.01.17 19:25

Hello everyone!
Is there a BUNCH version where the command "drng" works?
Thank you so much.
Best regards,
Ruben

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