AMBER Archive (2003)

Subject: question about mm_pbsa

From: Lishan Yao (yaolisha_at_pilot.msu.edu)
Date: Sun Mar 09 2003 - 20:26:47 CST

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