Dear All,
I calculated delta G using two ways (because some of my calculation can not
go through):
1. Complex, receptor, ligand together in pbsa.in:
-----
COPMPLEX 1
RECEPTOR 1
LIGAND 1
GC 0
AS 0
DC 0
MM 1
GB 1
PB 1
MS 1
...
---------
2. Complex, receptor, ligand seperately in pbsa.in:
-----
COPMPLEX 1
RECEPTOR 0
LIGAND 0
GC 0
AS 0
DC 0
MM 1
GB 1
PB 1
MS 1
...
---------
or Just RECEPTOR 1 or LIGAND 1.
I got two result of PBCAL from the statistics.out. So I traced to
Sys_com.all.out files from those two calculations. Both of the first
'corrected reaction field energy' is 0.0000 kt. But the second 'corrected
reaction field energy' are quiet different, one is about -21359.87kt, the
other is about -5026.766kt.
Does anybody have the same problem? What the reason could be? I am using
amber7 on SGI IRIX system. Thanks for any suggestion in advance.
Best regards,
William
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Received on Wed Oct 04 2006 - 06:07:21 PDT
