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
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Received on Mon Jul 06 2009 - 09:46:59 PDT
