It seems that the angle parameters for the O-C-OH and CT-C-OH of the
protonated aspartic acid "ASH" residue are missing from parm96.dat. These
are the closest I could find, but I am not sure which would be the most
appropriate, or if these parameters have been determined elsewhere:
CB-C -O 80.0 128.80
CM-C -O 80.0 125.30
CT-C -O 80.0 120.40
CT-C -O2 70.0 117.00
CA-C -OH 70.0 120.00
O -C -O 80.0 126.00
O2-C -O2 80.0 126.00
CA-C -OH 70.0 120.00
Also, the CT-CT-C-OH dihedral parameter is missing, but I believe this one
covers it:
X -C -CT-X 4 0.00 0.0 2.
However, will having a 0 kcal/mol*rad^2 force constant accurately model this
torsion?
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Received on Thu Mar 29 2001 - 10:09:01 PST
