Hello everyone,
When doing gb-mm-dc I always get the error: Wrong format for decomp: 309 (which is my ligand). And so it stopped when check dc. However, if only do gb-mm, it is ok.
I have tried different system and the same error occurred. I have also check prmtop and _lig.crd with vmd, it is ok.
So what is the possible reasons for this and do you have any suggestions?
Thanks so much
Xueqin
error: Wrong format for decomp: 309
###########################################################
# Input parameters for mm_pbsa.pl
#
# Holger Gohlke
# 08.01.2002
#
#####################################################
.GENERAL
#
VERBOSE 0
#
PREFIX E169-A
PATH ./
START 1
STOP 5
OFFSET 1
#
COMPLEX 1
RECEPTOR 1
LIGAND 1
#
COMPT ../E169-A.prmtop
RECPT ../E169.prmtop
LIGPT ../A.prmtop
#
GC 0
AS 0
DC 1
#
MM 1
GB 1
PB 0
MS 0
#
NM 0
#
#############################################################
.DECOMP
#
DCTYPE 4
#
COMREC 1-308
COMLIG 309
COMPRI 1-309
RECRES 1-308
RECPRI 1-308
RECMAP 1-308
LIGRES 1
LIGPRI 1
LIGMAP 3###############################################################
.MM
#
DIELC 1.0
#
################\###############################################
.GB
#
IGB 2
GBSA 2
SALTCON 0.00
EXTDIEL 78.50
INTDIEL 1.0
#
SURFTEN 0.0072
SURFOFF 0.00
#
################################################################
.MAKECRD
#
BOX no
NTOTAL 32664
NSTART 1
NSTOP 5
NFREQ 1
NUMBER_LIG_GROUPS 1
LSTART 4887
LSTOP 4926
NUMBER_REC_GROUPS 2
RSTART 1
RSTOP 4886
RSTART 4927
RSTOP 32664
#
#########################################################
#
TRAJECTORY ../../../../E169-A.mdcrd.gz
##########################################################
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Received on Sun Jan 17 2010 - 18:30:02 PST
