AMBER Archive (2003)

Subject: mm_pbsa -- COMPT must be specified (correctly)

From: William Wei (william_at_phm.utoronto.ca)
Date: Mon Jan 13 2003 - 12:00:10 CST

Hi all,

I ran into a mm_pbsa problem while I tried to use GBSA. Here is my
output:

=>> Init data
    Presuming executables of amber suite to be in
/aspirin/software/amber7/amber7/exe

=>> Reading input parameters
    Found PREFIX => CMVDi
    Found PATH => ./
    Found COMPLEX => 1
    Found RECEPTOR => 1
    Found LIGAND => 1
    Found COMPT
/aspirin/william/CMV/NewModel/Dimer/analysis/mm_pbsa/CMV_Di.top =>
    Found RECPT
/aspirin/william/CMV/NewModel/Dimer/analysis/mm_pbsa/Di_A.top =>
    Found LIGPT
/aspirin/william/CMV/NewModel/Dimer/analysis/mm_pbsa/Di_B.top =>
    Found GC => 0
    Found AS => 0
    Found DC => 0
    Found MM => 0
    Found GB => 1
    Found PB => 0
    Found MS => 0
    Found NM => 0
    Found BOX => NO
    Found NTOTAL => 73151
    Found NSTART => 1
    Found NSTOP => 100
    Found NFREQ => 1
    Found NUMBER_LIG_GROUPS => 1
    Found LSTART => 3739
    Found LSTOP => 7592
    Found NUMBER_REC_GROUPS => 1
    Found RSTART => 1
    Found RSTOP => 3738
    Found TRAJECTORY => ./CMVDi_CnsP_2_2.5ns_mdcrd
    Found IGB 4 =>
    Found SALTCON 0.00 =>
    Found EXTDIEL 80.0 =>
    Found SURFTEN 0.0072 =>
    Found SURFOFF 0.00 =>

=>> Checking sanity
    Checking GENERAL
    Implicit SAS calc by sander
    COMPT must be specified (correctly)
-----------------

Any idea with my problem? Thanks a lot.

Have a nice day!

William