AMBER Archive (2005)

Subject: AMBER: mm_pbsa

From: amit_at_mbu.iisc.ernet.in
Date: Thu Aug 18 2005 - 16:04:40 CDT

Dear Amber users,
When I ran mm_pbsa.pl in amber8 , for my own molecular files some errors
occur as follow,

amber8/exe/pbsa -O -i pbsa.in -o pbsa_com.1.out -c 1pfy_com.crd.1 -p
parm_com.top not successful

It seems to be something wrong with pbsa. In pbsa_com.1.out:

 ======== PB Initialization ========

     Max PBMD Nonbonded Pairs: 4010779 2117502

 PB bomb in pb_aaradi(): ZERO sigma found for non-hydrogen atom

         Do you have any idea?

Thanks in advance.

amit

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu