AMBER Archive (2009)

Subject: Re: [AMBER] MM_PBSA: abnormal VDW interaction energy

• Previous message: Rubben Torella: "Re: [AMBER] MM/PBSA: NaN, Infinity and ************* in snapshot_com.all.out"
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• Reply: LIU Huanxiang: "Re: [AMBER] MM_PBSA: abnormal VDW interaction energy"
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Hi Xiang,

check the prmtop file for your receptor. One typical thing that may cause
this type of result is forgetting to form a disulfide bond in one of the
prmtops. If that doesnt solve it, its a good idea to run the individual
MMPBSA steps by hand to track down the error further.

Kind Regards,

Thomas

Dr. Thomas Steinbrecher
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854

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• Previous message: Rubben Torella: "Re: [AMBER] MM/PBSA: NaN, Infinity and ************* in snapshot_com.all.out"
• In reply to: LIU Huanxiang: "[AMBER] MM_PBSA: abnormal VDW interaction energy"
• Next in thread: LIU Huanxiang: "Re: [AMBER] MM_PBSA: abnormal VDW interaction energy"
• Reply: LIU Huanxiang: "Re: [AMBER] MM_PBSA: abnormal VDW interaction energy"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]