AMBER Archive (2007)Subject: AMBER: Problem with leaprc
From: yen li (chem_me2000_at_yahoo.com)
Date: Thu Jun 28 2007 - 22:27:52 CDT
Hi All,
I am working with leaprc.ff03. Here i notice while running tleap that two
parameter files parm99.dat & frcmod.ff03 are loaded. I also notice that
frcmod.ff03 contains some duplicate torsion parameters e.g. N-CT-C-N (i.e.
N-CT-C-N parameters occur both in parm99.dat & frcmod.ff03). Does it mean
that the original parameters are overwritten or they both are used
together in summation. Also a possible bug, in parm99.dat occurs CT-CT-N
-C and in frcmod the same occurs as C -N -CT-CT.
Thanks
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