Dear Amber users
I am trying to study unfolding of a solvated protein applying SMD.
Unfortunately,
the box dimensions are too long (800x 100x 100 Ang.) and during
minimization I got the following message nfft1-3 too large! check on
MAXNFFT in ew_bspline.f.
I found in the amber mailing list archive a message from Ross walker as
follows "apply the attached bugfix to $AMBERHOME/src/sander/ew_setup.f and
then, after recompiling, you should find that your simulation will now
work".
Unfortunately, I do not know how can I recompile Sander suite only. Any
hand will be appreciated. My system is ubuntu12 and Amber program is 12.
All the best,
Ibrahim
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Received on Thu Nov 10 2016 - 03:00:02 PST
