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
Received on Mon Jan 13 2003 - 10:00:10 PST
