weight non-bonded contacts during rigid body refinement
Dear all, I wonder how I can set the weight for non-bonded contacts to zero to prevent clashes during rigid body refinement. Thank you for your comments. Kenneth Verstraete
Hi Kenneth, short answer: currently, no any restraints are used when you do rigid body refinement only. There are pros and cons for this. Let me know if you are interested in a long reply. Pavel. On 5/6/10 2:46 AM, Kenneth Verstraete wrote:
Dear all,
I wonder how I can set the weight for non-bonded contacts to zero to prevent clashes during rigid body refinement.
Thank you for your comments.
Kenneth Verstraete _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb
Hi Pavel, I am interested in hearing more. I'd like to do rigid body refinement on a single helix and have it tethered at two locations (the backbone on one end, and a disulfide bond with a sym mate on the other).
Best,
Kendall
On 5/6/10 1:46 PM, "Pavel Afonine"
Dear all,
I wonder how I can set the weight for non-bonded contacts to zero to prevent clashes during rigid body refinement.
Thank you for your comments.
Kenneth Verstraete _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb
_______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb
participants (4)
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Kendall Nettles -
Kenneth Verstraete -
Pavel Afonine -
Ralf W. Grosse-Kunstleve