[gmx-users] Acpype Parameter Error?

Kyle Greenway kgreenwa at sfu.ca
Sat Feb 25 00:25:21 CET 2012


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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