From: gurunath katagi (gurukatagi_at_gmail.com)
Date: Tue Nov 10 2009 - 12:08:13 CST
I have created a psf file for a protein using autopsf plugin of VMD.
but when i run the simulation after solvation and ionization , i am getting
the following error ..
Warning: Ignored 7 bonds with zero force constants.
Warning: Will get H-H distance in rigid H2O from H-O-H angle.
FATAL ERROR: UNABLE TO FIND ANGLE PARAMETERS FOR HT HT OT
------------- Processor 0 Exiting: Called CmiAbort ------------
Reason: FATAL ERROR: UNABLE TO FIND ANGLE PARAMETERS FOR HT HT OT
I see that these HT OT are in the first and last residue of the chains (2),
in the structure there is no bond between any of these atoms..
So i am not getting what may be the problem ...
Is it a problem from autopsf plugin since the simulationis runing fine with
script,where i am getting slightly less atoms compared to autospf
-- Gurunath M Katagi Graduate Research Student Bio molecular computation Laboratory Supercomputer Education & Research Center Indian Institute Of Science, Bangalore- 560012 Karnataka State, India Phone:080-22932737-319,080-22933061 email: gurunath_at_rishi.serc.iisc.ernet.in
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