hi
when I was trying to apply paramfit on my molecule which includes in Boron
atom, first I got very strange results.Then I understood that tleap doesn't
rotate molecule because of B atom (even if I entered types of
hybridizations result didn't change). So, I rotate molecule manually by
using gaussian09 and I obtained SP energies. But this time, I got the same
frcmod file I used in the begining :dummy.frcmod was exactly the same when
paramfit finished it's job. Also when I tried to draw a graph,
scatterplots.out gave this error:
|
| Random seed = 1559488108
Reading job control file: job_scatterplots.in
! Rogue carriage return found at end of test data array, char pos=5
! Correcting error
! Rogue carriage return found at end of test data array, char pos=6
! Correcting error
I checked everything from the beginning but I couldn't find out where was
the mistake. Or paramfit is not suitable for non-gaff elements? Because
with other elements I got very good results.
Thank you
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Received on Sun Jun 02 2019 - 08:30:02 PDT
