AMBER Archive (2009)

Subject: [AMBER] MM decomp energy - zero values for Eele, Evdw

From: Thomas Lake (thomas.lake08_at_imperial.ac.uk)
Date: Tue Jun 16 2009 - 10:36:50 CDT


Hi,

I am having a problem with calculating the energy per residue, using the
decomp (DC) function of the MM_PBSA script. I am modelling a single
molecule, and just want the gas-phase (MM) energy per residue. My input
file contains:

VERBOSE 0
#
PREFIX MCO_knotted
PATH ./
START 301
STOP 1200
OFFSET 1
#
COMPLEX 0
RECEPTOR 1
LIGAND 0
#
COMPT
RECPT ../MCO_average_vacuum.prmtop
LIGPT
#
GC 0
AS 0
DC 1
#
MM 1
GB 0
PB 0
MS 0
#
NM 0
#
#
DCTYPE 2
#
COMREC
COMLIG
COMPRI
RECRES 1-34
RECPRI 1-34
RECMAP
LIGRES
LIGPRI
LIGMAP

I find that the results give ok values for Eint. However, Evdw and Eele
are both zero for all residues.
When I have DC=0, the energy calculations do not have this problem.

Can anyone help me with this?

Thanks

Thomas Lake
Imperial College London

 

_______________________________________________
AMBER mailing list
AMBER_at_ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber