Hi,
I try to understand the format of the .dat force field parameter
files. I have 2 questions:
1) In the DIHE (dihedral section), the parameters are reported in the form
A-B-C-D x y z
What are x, y and z?
2) Sometimes, when I build a frcmod file from parmchk (also use the
flag -a Y to list out all parameters), the file contains different
parameters of the same A-B-C-D, for example:
c3-os-c3-os 1 0.850 180.000 -2.000
c3-os-c3-os 1 1.350 180.000 1.000
Is it true that these are for 2 different dihedral angles? If I change
one of the OS in the PDB to OJ (a new atom type), how can I know which
dihedral angle (out of the 2 above) contains my new OJ atom?
Thank you,
Thanh
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Received on Sat Jul 30 2011 - 23:30:03 PDT
