AMBER Archive (2009)

Subject: Re: [AMBER] Error in binding energy (MM PBSA)

• Previous message: FyD: "Re: [AMBER] Can I use only a single point calculation to derive RESP charges?"
• Maybe in reply to: Vikas Sharma: "[AMBER] Error in binding energy (MM PBSA)"
• Next in thread: Ray Luo: "RE: [AMBER] Error in binding energy (MM PBSA)"
• Next in thread: Vikas Sharma: "Re: [AMBER] Error in binding energy (MM PBSA)"
• Reply: Ray Luo: "RE: [AMBER] Error in binding energy (MM PBSA)"
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Dear Ray Luo..

Thanks for the reply....

I checked the movie of my production runs and found that the bonds have stretched towards the edge of the water box...

what should i do now?

thanks

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• Previous message: FyD: "Re: [AMBER] Can I use only a single point calculation to derive RESP charges?"
• Maybe in reply to: Vikas Sharma: "[AMBER] Error in binding energy (MM PBSA)"
• Next in thread: Ray Luo: "RE: [AMBER] Error in binding energy (MM PBSA)"
• Next in thread: Vikas Sharma: "Re: [AMBER] Error in binding energy (MM PBSA)"
• Reply: Ray Luo: "RE: [AMBER] Error in binding energy (MM PBSA)"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]