[gmx-users] Dihedrals Parametrization in the .rtpf File
lara.bunte at yahoo.de
Tue Feb 28 13:49:03 CET 2012
I have three questions:
If you create a .rtp file in your force field folder (I use charmm27) you have a block [ dihedrals ] with the structure
[ dihedrals ]
atom1 atom2 atom3 atom4 phi0 cp mult
What is cp and what is mult?
In the [ impropers ] block you have
[ impropers ]
atom1 atom2 atom3 atom4 q0 cq
What is q0 and cq?
Out of a supporting information of a paper I have the information "improper dihedral angles" I have the four atoms and force constants and equilibrium angles. What is the syntax for thin in my .rtp file? Do I use [ dihedrals ] or [ impropers ] block or how do I write my Information in gromacs in my rtp. file?
Thanks for help
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