AMBER Archive (2002)

Subject: Re: number of H-bonds

• Next message: Guillermo Mulliert Carlín: "How to define a sphere to minimize?"
• Previous message: Bimo Ario Tejo: "number of H-bonds"
• In reply to: Bimo Ario Tejo: "number of H-bonds"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]

Carnal can to part of the job. If you include waters also, it generally
fails (for number of possible hydrogen bonds would be too many for it to
handle). But intrasolute can be handled. After running carnal, in the
ouput file (written onto stdout), would give hydrogen bond IDs. That is
perhaps what you are looking for, for each possible hydrogen bond has a
unique ID.

On Sun, 20 Oct 2002, Bimo Ario Tejo wrote:

Dear Amber users,

Does anyone know how to calculate the number of hydrogen bonds over the trajectory? Can Amber do it?

-bimo-

• Next message: Guillermo Mulliert Carlín: "How to define a sphere to minimize?"
• Previous message: Bimo Ario Tejo: "number of H-bonds"
• In reply to: Bimo Ario Tejo: "number of H-bonds"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]