This warning is expected as the system was created with mbondi radii before
igb=5 was being used for these calculations. If this is the only error
message in FINAL_RESULTS_MMPBSA.dat.dif, then the installation was
successful.
Good luck!
-Bill Miller
On Wed, Jan 27, 2010 at 7:08 PM, Christine Baranski <
chbaranski.googlemail.com> wrote:
> Dear All,
>
> Here is a copy of my screen outputs
>
>
> system:test user2$ make -f Makefile_at test.mmpbsa
> cd mmpbsa_py && ./Run
> This test will take awhile. Please be patient.
> diffing mutant_complex.mdcrd.save with _MMPBSA_mutant_complex.mdcrd
> PASSED
> ==============================================================
> diffing FINAL_RESULTS_MMPBSA.dat.save with FINAL_RESULTS_MMPBSA.dat
> possible FAILURE: check FINAL_RESULTS_MMPBSA.dat.dif
> ==============================================================
> system:test user2$ cd mmpbsa_py
> system:mmpbsa_py user2$ more FINAL_RESULTS_MMPBSA.dat.dif
>
>
> the last line to this file is
>
> igb=5 should be used with either mbondi2 or bondi pbradii set. Yours are
> modified Bondi radii (mbondi)
>
>
>
> Please suggest something in this regards. I have already updated all bugs.
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Received on Wed Jan 27 2010 - 17:00:03 PST
