AMBER Archive (2009)

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

Date: Tue Oct 06 2009 - 03:09:27 CDT

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,


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

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