Hi:
I run MD for my ligand with H2O. I want to decompose the interaction enery
between the ligand and H2O. First, I generated the snapshots file from the
trajectory. It works fine. Then I tried to decompose the energy, my input file
is like:
PREFIX dhnp-dc
PATH ./
COMPLEX 1
RECEPTOR 1
LIGAND 1
#
COMPT ./dhnp.prmtop
RECPT ./dhnp-wat.prmtop
LIGPT ./dhnp-now.prmtop
#
GC 0
AS 0
DC 1
#
MM 1
GB 1
PB 0
MS 0
#
NM 0
#
DCTYPE 2
#
COMREC 2-1218
COMLIG 1
COMPRI 1
RECRES 1-1217
RECPRI 1
RECMAP 2-1218
LIGRES 1
LIGPRI 1
LIGMAP 1
And when I run it, I always get:
=>> Init data
Presuming executables of amber suite to be in /usr/local/amber7/exe
=>> Reading input parameters
Found PREFIX => dhnp-dc
Found PATH => ./
Found COMPLEX => 1
Found RECEPTOR => 1
Found LIGAND => 1
Found COMPT => ./dhnp.prmtop
Found RECPT => ./dhnp-wat.prmtop
Found LIGPT => ./dhnp-now.prmtop
Found GC => 0
Found AS => 0
Found DC => 1
Found MM => 1
Found GB => 1
Found PB => 0
Found MS => 0
Found NM => 0
Found DCTYPE => 2
Found COMREC => 2-1218
Found COMLIG => 1
Found COMPRI => 1
Found RECRES => 1-1217
Found RECPRI => 1
Found RECMAP => 2-1218
Found LIGRES => 1
Found LIGPRI => 1
Found LIGMAP => 1
Found DELPHI => /home/gohlke/src/delphi.98/exe.R10000/delphi
=>> Checking sanity
Checking GENERAL
Implicit SAS calc by sander
Checking DC
Wrong format for decomp: 1
But I don't know what's wrong? Anybody can help me?
Thanks.
Lishan
Received on Mon Mar 10 2003 - 02:53:01 PST
