Thanks for kind reply.
It seems to work, but the results are quite strange, I don't understand
why the DELTA TOTAL is -nan...............
Complex:
Energy Component Average Std. Dev. Std. Err.
of Mean
-------------------------------------------------------------------------------
VDWAALS -nan nan nan
EEL inf nan nan
EPB -3814.2285 167.4644 74.8924
ENPOLAR -13229.5291 267.2825 119.5324
G gas -nan nan nan
G solv -17043.7576 365.7608 163.5732
TOTAL -nan nan nan
Receptor:
Energy Component Average Std. Dev. Std. Err.
of Mean
-------------------------------------------------------------------------------
VDWAALS -nan nan nan
EEL inf nan nan
EPB -3863.0509 173.6680 77.6667
ENPOLAR -13373.3513 259.4847 116.0451
G gas -nan nan nan
G solv -17236.4022 338.9629 151.5888
TOTAL -nan nan nan
Ligand:
Energy Component Average Std. Dev. Std. Err.
of Mean
-------------------------------------------------------------------------------
VDWAALS 0.3505 0.8443 0.3776
EEL -23.6928 0.5955 0.2663
EPB -13.5896 0.3189 0.1426
ENPOLAR -361.8551 3.6889 1.6497
G gas -23.3423 0.7728 0.3456
G solv -375.4447 3.8267 1.7113
TOTAL -398.7869 3.7756 1.6885
Differences (Complex - Receptor - Ligand):
Energy Component Average Std. Dev. Std. Err.
of Mean
-------------------------------------------------------------------------------
VDWAALS -nan nan nan
EEL -nan nan nan
EPB 62.4120 34.7810 15.5545
ENPOLAR 505.6772 18.2805 8.1753
EDISPER 0.0000 0.0000 0.0000
DELTA G gas -nan nan nan
DELTA G solv 568.0892 43.8595 19.6146
DELTA TOTAL -nan nan nan
-------------------------------------------------------------------------------
On 04/03/2013 01:53 PM, Jason Swails wrote:
> Just a clarification -- this should be "inp=1" and "radiopt=0", since inp=2
> is the default that forces radiopt=1. The problem with radiopt=1 in this
> case is that there are no optimized radii for one of your atom types.
> Ergo, the easiest solution is to just take it from the prmtop (i.e.,
> radiopt=0).
>
> Good luck,
> Jason
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Received on Wed Apr 03 2013 - 07:00:07 PDT
