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,
I wonder how I can set the weight for non-bonded contacts to zero to prevent clashes during rigid body refinement.
In phenix.refine the nonbonded interactions are turned off during rigid body refinement. Currently it isn't possible to turn them on. Ralf
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