thank you for ypur reply
this is my input file for calculation of energy
REFIX snapshot
PATH ./
#
COMPLEX 1
RECEPTOR 1
LIGAND 1
#
COMPT ./gsk-ref.prmtop
RECPT ./gsk-nn.prmtop
LIGPT ./lig.prmtop
#
GC 0
AS 0
DC 0
#
MM 1
GB 1
PB 1
MS 1
#
NM 0
PROC 2
REFE 0
INDI 1.0
EXDI 80.0
SCALE 2
LINIT 1000
PRBRAD 1.4
ISTRNG 0.0
RADIOPT 0
NPOPT 1
CAVITY_SURFTEN 0.0072
CAVITY_OFFSET 0.00
#
SURFTEN 0.0072
SURFOFF 0.00
IGB 2
GBSA 1
SALTCON 0.00
EXTDIEL 80.0
INTDIEL 1.0
#
SURFTEN 0.0072
SURFOFF 0.00
#
though there are values of parameters for all parameters in *
snapshot_rec.all.out* & *snapshot_com.all.out* there are values for only one
snapshot in *snapshot_lig.all.out* it reads as
MM
GB
PB
MS
PB_SURFTEN 0.0072
PB_SURFOFF 0.00
GB_SURFTEN 0.0072
GB_SURFOFF 0.00
1
BOND = 7.5321 ANGLE = 30.7231 DIHED =
24.3906
VDWAALS = 2.7254 EEL = 18.0142 EGB =
-87.2634
1-4 VDW = 11.0897 1-4 EEL = -88.9641 RESTRAINT =
0.0000
please help me out on this issue
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Received on Mon Sep 27 2010 - 04:00:03 PDT
