AMBER Archive (2009)

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

From: LIU Huanxiang (liuhx1003_at_yahoo.com.cn)
Date: Tue Oct 06 2009 - 21:54:49 CDT

Dear Thomas,
     Thanks a lot for your good suggestion. According to your advice, I have solved my problem now. 
     Best Regards
 
Xiang 

发件人: steinbrt_at_rci.rutgers.edu <steinbrt_at_rci.rutgers.edu>
主题: Re: [AMBER] MM_PBSA: abnormal VDW interaction energy
收件人: "AMBER Mailing List" <amber_at_ambermd.org>
日期: 2009年10月6日,周二,下午4:09

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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