AMBER Archive (2004)

Subject: RE: AMBER: Close contact warnings

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> I tried to use ntr=1 to restrain the HO and O connecting to it during
> minimizaiton.

This holds the 2 atoms fixed in space, which in turn restrains
all the other atoms via the R-O bond. A more appropriate approach
would be to use a distance restraint between HO and O. However
since minimization is not a very significant step, it may not
make much difference either way.

Bill
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• Next message: Xin Chen: "AMBER: Build a H+ ion in Leap?"
• Previous message: Petr Jeøábek: "AMBER: LES"
• Maybe in reply to: L Jin: "AMBER: Close contact warnings"
• Next in thread: Xin Chen: "AMBER: Build a H+ ion in Leap?"
• Reply: Xin Chen: "AMBER: Build a H+ ion in Leap?"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]