Kyle, can you send and pdb file so I can reproduce your issue?
Thanks,
Alan
On 24 February 2012 23:25, Kyle Greenway kgree...@sfu.ca wrote:
Hello,
This email is directed mainly to Alan, who created Acpype.
I've noticed that Acpype has assigned dihedral constants as 0.65084 for
many dihedrals of the form X -c3-n4-X, X -c3-c3-X, and others, in my
generated GROMACS .itp files. These dihedrals have values of 1.400 in the
amber 99sb .dat file, which should have instead given 1.4*4.184 = 5.858 for
the result.
Most other dihedrals I've checked have behaved normally and their values
correspond to what would be expected - except for dihedrals with values of
0.65084 in the .itp files.
Any ideas about what's going on?
Thanks for your time.
Kyle Greenway
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